The following contains the G2-1 and G2-2 neutral test sets in cartesian coordinates. Reference: "Assessment of Gaussian-2 and Density Functional Theories for the Computation of Enthalpies of Formation" by Larry A. Curtiss, Krishnan Raghavachari, Paul Redfern, and John A. Pople, J. Chem. Phys. Vol. 106, 1063 (1997). Coordinates in cartesian coordinates (angstroms) ------------------------------------------------------------------ G2-1 neutral test set 55 molecules MP2(full)/6-31G(d) optimized geometries ------------------------------------------------------------------ %mem=4000000 # mp2(full)/6-31g* scf=direct Lithium hydride (LiH), C*v symm. MP2(full)/6-31G* Geom. MP2=-7.9965108 0 1 3 .000000 .000000 .410000 1 .000000 .000000 -1.230000 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct Beryllium hydride (BeH), D*h symm. MP2(full)/6-31G* Geom. MP2=-15.171 409 0 2 4 .000000 .000000 .269654 1 .000000 .000000 -1.078616 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct CH radical. Doublet, C*v symm. MP2(full)/6-31G* Geom. MP2=-38.3423986 0 2 6 .000000 .000000 .160074 1 .000000 .000000 -.960446 --link1-- # mp2(full)/6-31g* Triplet methylene (CH2), C2v symm, 3-B1. MP2(full)/6-31G* Geom. MP2=-3 9.0074352 0 3 6 .000000 .000000 .110381 1 .000000 .982622 -.331142 1 .000000 -.982622 -.331142 --link1-- # mp2(full)/6-31g* Singlet methylene (CH2), C2v symm, 1-A1. MP2(full)/6-31G* Geom. MP2=-3 8.9740078 0 1 6 .000000 .000000 .174343 1 .000000 .862232 -.523029 1 .000000 -.862232 -.523029 --link1-- %mem=4000000 # mp2(full)/6-31g* Methyl radical (CH3), D3h symm. MP2(full)/6-31G* Geom. MP2=-39.6730312 0 2 6 .000000 .000000 .000000 1 .000000 1.078410 .000000 1 .933930 -.539205 .000000 1 -.933930 -.539205 .000000 --link1-- %mem=4000000 # mp2(full)/6-31g* Methane (CH4), Td symm. MP2(full)/6-31G* Geom. MP2=-40.3370426 0 1 6 .000000 .000000 .000000 1 .629118 .629118 .629118 1 -.629118 -.629118 .629118 1 .629118 -.629118 -.629118 1 -.629118 .629118 -.629118 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct NH, triplet, C*v symm. MP2(full)/6-31G* Geom. MP2=-55.0614242 0 3 7 .000000 .000000 .129929 1 .000000 .000000 -.909501 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct NH2 radical, C2v symm, 2-B1. MP2(full)/6-31G* Geom. MP2=-55.6937452 0 2 7 .000000 .000000 .141690 1 .000000 .806442 -.495913 1 .000000 -.806442 -.495913 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct Ammonia (NH3), C3v symm. MP2(full)/6-31G* Geom. MP2=-56.3573777 0 1 7 .000000 .000000 .116489 1 .000000 .939731 -.271808 1 .813831 -.469865 -.271808 1 -.813831 -.469865 -.271808 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct OH radical, C*v symm. MP2(full)/6-31G* Geom. MP2=-75.5232063 0 2 8 .000000 .000000 .108786 1 .000000 .000000 -.870284 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct Water (H2O), C2v symm. MP2(full)/6-31G* Geom. MP2=-76.1992442 0 1 8 .000000 .000000 .119262 1 .000000 .763239 -.477047 1 .000000 -.763239 -.477047 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct Hydrogen fluoride (HF), C*v symm. MP2(full)/6-31G* Geom. MP2=-100.1841 614 0 1 9 .000000 .000000 .093389 1 .000000 .000000 -.840502 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct Singlet silylene (SiH2), C2v symm, 1-A1. MP2(full)/6-31G* Geom. MP2=-2 90.0772034 0 1 14 .000000 .000000 .131272 1 .000000 1.096938 -.918905 1 .000000 -1.096938 -.918905 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct Triplet silylene (SiH2), C2v symm, 3-B1. MP2(full)/6-31G* Geom. MP2=-2 90.0561783 0 3 14 .000000 .000000 .094869 1 .000000 1.271862 -.664083 1 .000000 -1.271862 -.664083 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct Silyl radical (SiH3), C3v symm. MP2(full)/6-31G* Geom. MP2=-290.684156 3 0 2 14 .000000 .000000 .079299 1 .000000 1.413280 -.370061 1 1.223937 -.706640 -.370061 1 -1.223937 -.706640 -.370061 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct Silane (SiH4), Td symm. MP2(full)/6-31G* Geom. MP2=-291.3168497 0 1 14 .000000 .000000 .000000 1 .856135 .856135 .856135 1 -.856135 -.856135 .856135 1 -.856135 .856135 -.856135 1 .856135 -.856135 -.856135 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct PH2 radical, C2v symm. MP2(full)/6-31G* Geom. MP2=-341.9457892 0 2 15 .000000 .000000 .115396 1 .000000 1.025642 -.865468 1 .000000 -1.025642 -.865468 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct Phosphine (PH3), C3v symm. MP2(full)/6-31G* Geom. MP2=-342.562259 0 1 15 .000000 .000000 .124619 1 .000000 1.200647 -.623095 1 1.039791 -.600323 -.623095 1 -1.039791 -.600323 -.623095 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct Hydrogen sulfide (H2S), C2v symm. MP2(full)/6-31G* Geom. MP2=-398.7986 975 0 1 16 .000000 .000000 .102135 1 .000000 .974269 -.817083 1 .000000 -.974269 -.817083 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct Hydrogen chloride (HCl), C*v symm. MP2(full)/6-31G* Geom. MP2=-460.202 1493 0 1 17 .000000 .000000 .071110 1 .000000 .000000 -1.208868 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct Dilithium (Li2), D*h symm. MP2(full)/6-31G* Geom. MP2=-14.8868485 0 1 3 .000000 .000000 1.386530 3 .000000 .000000 -1.386530 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct Lithium Fluoride (LiF), C*v symm. MP2(full)/6-31G* Geom. MP2=-107.1294 652 0 1 3 .000000 .000000 -1.174965 9 .000000 .000000 .391655 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct Acetylene (C2H2), D*h symm. MP2(full)/6-31G* Geom. MP2=-77.0762154 0 1 6 .000000 .000000 .608080 6 .000000 .000000 -.608080 1 .000000 .000000 -1.673990 1 .000000 .000000 1.673990 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct Ethylene (H2C=CH2), D2h symm. MP2(full)/6-31G* Geom. MP2=-78.2942862 0 1 6 .000000 .000000 .667480 6 .000000 .000000 -.667480 1 .000000 .922832 1.237695 1 .000000 -.922832 1.237695 1 .000000 .922832 -1.237695 1 .000000 -.922832 -1.237695 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct Ethane (H3C-CH3), D3d symm. MP2(full)/6-31G* Geom. MP2=-79.5039697 0 1 6 .000000 .000000 .762209 6 .000000 .000000 -.762209 1 .000000 1.018957 1.157229 1 -.882443 -.509479 1.157229 1 .882443 -.509479 1.157229 1 .000000 -1.018957 -1.157229 1 -.882443 .509479 -1.157229 1 .882443 .509479 -1.157229 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct Cyano radical (CN), C*v symm, 2-Sigma+. MP2(full)/6-31G* Geom. MP2=-92 .441963 0 2 6 .000000 .000000 -.611046 7 .000000 .000000 .523753 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct Hydrogen cyanide (HCN), C*v symm. MP2(full)/6-31G* Geom. MP2=-93.16694 02 0 1 6 .000000 .000000 -.511747 7 .000000 .000000 .664461 1 .000000 .000000 -1.580746 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct Carbon monoxide (CO), C*v symm. MP2(full)/6-31G* Geom. MP2=-113.028179 5 0 1 8 .000000 .000000 .493003 6 .000000 .000000 -.657337 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct HCO radical, Bent Cs symm. MP2(full)/6-31G* Geom. MP2=-113.540332 0 2 6 .062560 .593926 .000000 8 .062560 -.596914 .000000 1 -.875835 1.211755 .000000 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct Formaldehyde (H2C=O), C2v symm. MP2(full)/6-31G* Geom. MP2=-114.174957 8 0 1 8 .000000 .000000 .683501 6 .000000 .000000 -.536614 1 .000000 .934390 -1.124164 1 .000000 -.934390 -1.124164 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct Methanol (CH3-OH), Cs symm. MP2(full)/6-31G* Geom. MP2=-115.3532948 0 1 6 -.047131 .664389 .000000 8 -.047131 -.758551 .000000 1 -1.092995 .969785 .000000 1 .878534 -1.048458 .000000 1 .437145 1.080376 .891772 1 .437145 1.080376 -.891772 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct N2 molecule, D*h symm. MP2(full)/6-31G* Geom. MP2=-109.2615742 0 1 7 .000000 .000000 .564990 7 .000000 .000000 -.564990 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct Hydrazine (H2N-NH2), C2 symm. MP2(full)/6-31G* Geom. MP2=-111.5043953 0 1 7 .000000 .718959 -.077687 7 .000000 -.718959 -.077687 1 .211082 1.092752 .847887 1 -.948214 1.005026 -.304078 1 -.211082 -1.092752 .847887 1 .948214 -1.005026 -.304078 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct NO radical, C*v symm, 2-Pi. MP2(full)/6-31G* Geom. MP2=-129.564464 0 2 7 .000000 .000000 -.609442 8 .000000 .000000 .533261 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct O2 molecule, D*h symm, Triplet. MP2(full)/6-31G* Geom. MP2=-149.954319 7 0 3 8 .000000 .000000 .622978 8 .000000 .000000 -.622978 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct Hydrogen peroxide (HO-OH), C2 symm. MP2(full)/6-31G* Geom. MP2=-151.13 49184 0 1 8 .000000 .734058 -.052750 8 .000000 -.734058 -.052750 1 .839547 .880752 .422001 1 -.839547 -.880752 .422001 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct F2 molecule, D*h symm. MP2(full)/6-31G* Geom. MP2=-199.0388236 0 1 9 .000000 .000000 .710304 9 .000000 .000000 -.710304 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct Carbon dioxide (CO2), D*h symm. MP2(full)/6-31G* Geom. MP2=-188.118363 3 0 1 6 .000000 .000000 .000000 8 .000000 .000000 1.178658 8 .000000 .000000 -1.178658 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct Disodium (Na2), D*h symm. MP2(full)/6-31G* Geom. MP2=-323.7039996 0 1 11 .000000 .000000 1.576262 11 .000000 .000000 -1.576262 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct Si2 molecule, D*h symm, Triplet (3-Sigma-G-). MP2(full)/6-31G* Geom. M P2=-577.8606556 0 3 14 .000000 .000000 1.130054 14 .000000 .000000 -1.130054 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct P2 molecule, D*h symm. MP2(full)/6-31G* Geom. MP2=-681.6646966 0 1 15 .000000 .000000 .966144 15 .000000 .000000 -.966144 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct S2 molecule, D*h symm, triplet. MP2(full)/6-31G* Geom. MP2=-795.262813 1 0 3 16 .000000 .000000 .960113 16 .000000 .000000 -.960113 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct Cl2 molecule, D*h symm. MP2(full)/6-31G* Geom. MP2=-919.191224 0 1 17 .000000 .000000 1.007541 17 .000000 .000000 -1.007541 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct Sodium Chloride (NaCl), C*v symm. MP2(full)/6-31G* Geom. MP2=-621.5463 469 0 1 11 .000000 .000000 -1.451660 17 .000000 .000000 .939310 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct Silicon monoxide (SiO), C*v symm. MP2(full)/6-31G* Geom. MP2=-364.0594 076 0 1 14 .000000 .000000 .560846 8 .000000 .000000 -.981480 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct Carbon monosulfide (CS), C*v symm. MP2(full)/6-31G* Geom. MP2=-435.557 6809 0 1 6 .000000 .000000 -1.123382 16 .000000 .000000 .421268 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct Sulfur monoxide (SO), C*v symm, triplet. MP2(full)/6-31G* Geom. MP2=-4 72.6266876 0 3 8 .000000 .000000 -1.015992 16 .000000 .000000 .507996 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct ClO radical, C*v symm, 2-PI. MP2(full)/6-31G* Geom. MP2=-534.5186484 0 2 17 .000000 .000000 .514172 8 .000000 .000000 -1.092615 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct ClF molecule, C*v symm, 1-SG. MP2(full)/6-31G* Geom. MP2=-559.1392996 0 1 9 .000000 .000000 -1.084794 17 .000000 .000000 .574302 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct Disilane (H3Si-SiH3), D3d symm. MP2(full)/6-31G* Geom. MP2=-581.485106 7 0 1 14 .000000 .000000 1.167683 14 .000000 .000000 -1.167683 1 .000000 1.393286 1.686020 1 -1.206621 -.696643 1.686020 1 1.206621 -.696643 1.686020 1 .000000 -1.393286 -1.686020 1 -1.206621 .696643 -1.686020 1 1.206621 .696643 -1.686020 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct Methyl chloride (CH3Cl), C3v symm. MP2(full)/6-31G* Geom. MP2=-499.369 0844 0 1 6 .000000 .000000 -1.121389 17 .000000 .000000 .655951 1 .000000 1.029318 -1.474280 1 .891415 -.514659 -1.474280 1 -.891415 -.514659 -1.474280 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct Methanethiol (H3C-SH), Staggered, Cs symm. MP2(full)/6-31G* Geom. MP2= -437.9678831 0 1 6 -.047953 1.149519 .000000 16 -.047953 -.664856 .000000 1 1.283076 -.823249 .000000 1 -1.092601 1.461428 .000000 1 .432249 1.551207 .892259 1 .432249 1.551207 -.892259 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct HOCl molecule, Cs symm. MP2(full)/6-31G* Geom. MP2=-535.1694444 0 1 8 .036702 1.113517 .000000 1 -.917548 1.328879 .000000 17 .036702 -.602177 .000000 ------------------------------------------------------------------ G2-2 neutral test set 93 molecules MP2(full)/6-31G(d) optimized geometries ------------------------------------------------------------------ --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct Sulfur dioxide (SO2), C2v symm. MP2(full)/6-31G* Geom. MP2=-547.700099 0 1 16 .000000 .000000 .370268 8 .000000 1.277617 -.370268 8 .000000 -1.277617 -.370268 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct BF3, Planar D3h symm. MP2(full)/6-31G* geom. MP2=-323.7915374. 0 1 5 .000000 .000000 .000000 9 .000000 1.321760 .000000 9 1.144678 -.660880 .000000 9 -1.144678 -.660880 .000000 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct BCl3, Planar D3h symm. MP2(full)/6-31G* geom. MP2=-1403.7595806 0 1 5 .000000 .000000 .000000 17 .000000 1.735352 .000000 17 1.502859 -.867676 .000000 17 -1.502859 -.867676 .000000 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct AlF3, Planar D3h symm. MP2(full)/6-31G* geom. MP2=-541.0397296 0 1 13 .000000 .000000 .000000 9 .000000 1.644720 .000000 9 1.424369 -.822360 .000000 9 -1.424369 -.822360 .000000 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct AlCl3, Planar D3h symm. MP2(full)/6-31G* geom. MP2=-1621.0484142 0 1 13 .000000 .000000 .000000 17 .000000 2.069041 .000000 17 1.791842 -1.034520 .000000 17 -1.791842 -1.034520 .000000 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct CF4, Td symm. MP2(full)/6-31G* geom. MP2=-436.4622308 0 1 6 .000000 .000000 .000000 9 .767436 .767436 .767436 9 -.767436 -.767436 .767436 9 -.767436 .767436 -.767436 9 .767436 -.767436 -.767436 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct CCl4, Td symm. MP2(full)/6-31G* geom. MP2=-1876.4528012 0 1 6 .000000 .000000 .000000 17 1.021340 1.021340 1.021340 17 -1.021340 -1.021340 1.021340 17 -1.021340 1.021340 -1.021340 17 1.021340 -1.021340 -1.021340 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct O=C=S, Linear, C*v symm. MP2(full)/6-31G* geom. MP2=-510.704382 0 1 8 .000000 .000000 -1.699243 6 .000000 .000000 -.520492 16 .000000 .000000 1.044806 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct CS2, Linear, D*h symm. MP2(full)/6-31G* geom. MP2=-833.2916974 0 1 16 .000000 .000000 1.561117 6 .000000 .000000 .000000 16 .000000 .000000 -1.561117 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct COF2, C2v symm. MP2(full)/6-31G* geom. MP2=-312.2651646 0 1 8 .000000 .000000 1.330715 6 .000000 .000000 .144358 9 .000000 1.069490 -.639548 9 .000000 -1.069490 -.639548 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct SiF4, Td symm. MP2(full)/6-31G* geom. MP2=-687.7406597 0 1 14 .000000 .000000 .000000 9 .912806 .912806 .912806 9 -.912806 -.912806 .912806 9 -.912806 .912806 -.912806 9 .912806 -.912806 -.912806 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct SiCl4, Td symm. MP2(full)/6-31G* geom. MP2=-2127.6916411 0 1 14 .000000 .000000 .000000 17 1.169349 1.169349 1.169349 17 -1.169349 -1.169349 1.169349 17 1.169349 -1.169349 -1.169349 17 -1.169349 1.169349 -1.169349 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct N2O, Cs symm. MP2(full)/6-31G* geom. MP2=-184.2136838 0 1 7 .000000 .000000 -1.231969 7 .000000 .000000 -.060851 8 .000000 .000000 1.131218 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct ClNO, Cs symm. MP2(full)/6-31G* geom. MP2=-589.1833856 0 1 17 -.537724 -.961291 .000000 7 .000000 .997037 .000000 8 1.142664 1.170335 .000000 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct NF3, C3v symm. MP2(full)/6-31G* geom. MP2=-353.2366115 0 1 7 .000000 .000000 .489672 9 .000000 1.238218 -.126952 9 1.072328 -.619109 -.126952 9 -1.072328 -.619109 -.126952 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct PF3, C3v symm. MP2(full)/6-31G* geom. MP2=-639.7725739 0 1 15 .000000 .000000 .506767 9 .000000 1.383861 -.281537 9 1.198459 -.691931 -.281537 9 -1.198459 -.691931 -.281537 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct O3 (Ozone), C2v symm. MP2(full)/6-31G* geom. MP2=-224.8767539 0 1 8 .000000 1.103810 -.228542 8 .000000 .000000 .457084 8 .000000 -1.103810 -.228542 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct F2O, C2v symm. MP2(full)/6-31G* geom. MP2=-273.9997434 0 1 9 .000000 1.110576 -.273729 8 .000000 .000000 .615890 9 .000000 -1.110576 -.273729 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct ClF3, C2v symm. MP2(full)/6-31G* geom. -758.2017685 0 1 17 .000000 .000000 .376796 9 .000000 .000000 -1.258346 9 .000000 1.714544 .273310 9 .000000 -1.714544 .273310 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct C2F4 (F2C=CF2), D2H symm. MP2(full)/6-31G* geom. MP2=-474.3606919 0 1 6 .000000 .000000 .663230 6 .000000 .000000 -.663230 9 .000000 1.112665 1.385652 9 .000000 -1.112665 1.385652 9 .000000 1.112665 -1.385652 9 .000000 -1.112665 -1.385652 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct C2Cl4 (Cl2C=CCl2), D2h symm. MP2(full)/6-31G* geom. MP2=-1914.4397862 0 1 6 .000000 .000000 .675402 6 .000000 .000000 -.675402 17 .000000 1.448939 1.589701 17 .000000 -1.448939 1.589701 17 .000000 -1.448939 -1.589701 17 .000000 1.448939 -1.589701 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct CF3CN, C3v symm. MP2(full)/6-31G* geom. MP2=-429.4170926 0 1 6 .000000 .000000 -.326350 6 .000000 .000000 1.150830 9 .000000 1.257579 -.787225 9 1.089096 -.628790 -.787225 9 -1.089096 -.628790 -.787225 7 .000000 .000000 2.329741 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct Propyne (C3H4), C3v symm. MP2(full)/6-31G* geom. MP2=-116.2562366 0 1 6 .000000 .000000 .214947 6 .000000 .000000 1.433130 6 .000000 .000000 -1.246476 1 .000000 .000000 2.498887 1 .000000 1.021145 -1.636167 1 .884337 -.510572 -1.636167 1 -.884337 -.510572 -1.636167 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct Allene (C3H4), D2d symm. MP2(full)/6-31G* geom. MP2=-116.2485221 0 1 6 .000000 .000000 .000000 6 .000000 .000000 1.311190 6 .000000 .000000 -1.311190 1 .000000 .926778 1.876642 1 .000000 -.926778 1.876642 1 .926778 .000000 -1.876642 1 -.926778 .000000 -1.876642 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct Cyclopropene (C3H4), C2v symm. MP2(full)/6-31G* geom. MP2=-116.2195708 0 1 6 .000000 .000000 .858299 6 .000000 -.650545 -.498802 6 .000000 .650545 -.498802 1 .912438 .000000 1.456387 1 -.912438 .000000 1.456387 1 .000000 -1.584098 -1.038469 1 .000000 1.584098 -1.038469 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct Propene (C3H6), Cs symm. MP2(full)/6-31G* geom. MP2=-117.4696582 0 1 6 1.291290 .133682 .000000 6 .000000 .479159 .000000 1 1.601160 -.907420 .000000 1 2.080800 .877337 .000000 1 -.263221 1.536098 .000000 6 -1.139757 -.492341 .000000 1 -.776859 -1.523291 .000000 1 -1.775540 -.352861 .880420 1 -1.775540 -.352861 -.880420 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct Cyclopropane (C3H6), D3h symm. MP2(full)/6-31G* geom. MP2=-117.4628345 0 1 6 .000000 .866998 .000000 6 .750842 -.433499 .000000 6 -.750842 -.433499 .000000 1 .000000 1.455762 .910526 1 .000000 1.455762 -.910526 1 1.260727 -.727881 -.910526 1 1.260727 -.727881 .910526 1 -1.260727 -.727881 .910526 1 -1.260727 -.727881 -.910526 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct Propane (C3H8), C2v symm. MP2(full)/6-31G* geom. MP2=-118.6744132 0 1 6 .000000 .000000 .587716 6 .000000 1.266857 -.260186 6 .000000 -1.266857 -.260186 1 -.876898 .000000 1.244713 1 .876898 .000000 1.244713 1 .000000 2.166150 .362066 1 .000000 -2.166150 .362066 1 .883619 1.304234 -.904405 1 -.883619 1.304234 -.904405 1 -.883619 -1.304234 -.904405 1 .883619 -1.304234 -.904405 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct Trans-1,3-butadiene (C4H6), C2h symm. MP2(full)/6-31G* geom. MP2=-155. 4417118 0 1 6 .605711 1.746550 .000000 6 .605711 .404083 .000000 6 -.605711 -.404083 .000000 6 -.605711 -1.746550 .000000 1 1.527617 2.317443 .000000 1 -.321132 2.313116 .000000 1 1.553503 -.133640 .000000 1 -1.553503 .133640 .000000 1 .321132 -2.313116 .000000 1 -1.527617 -2.317443 .000000 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct Dimethylacetylene (2-butyne, C4H6), D3h symm (eclipsed). MP2(full)/6-3 1G* Geom. MP2= -155.435151. 0 1 6 .000000 .000000 2.071955 6 .000000 .000000 .609970 6 .000000 .000000 -.609970 6 .000000 .000000 -2.071955 1 .000000 1.020696 2.464562 1 -.883949 -.510348 2.464562 1 .883949 -.510348 2.464562 1 .000000 1.020696 -2.464562 1 .883949 -.510348 -2.464562 1 -.883949 -.510348 -2.464562 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct Methylenecyclopropane (C4H6), C2v symm. MP2(full)/6-31G* Geom. MP2=-15 5.4160189 0 1 6 .000000 .000000 .315026 6 .000000 -.767920 -.932032 6 .000000 .767920 -.932032 6 .000000 .000000 1.640027 1 -.912794 -1.271789 -1.239303 1 .912794 -1.271789 -1.239303 1 .912794 1.271789 -1.239303 1 -.912794 1.271789 -1.239303 1 .000000 -.926908 2.205640 1 .000000 .926908 2.205640 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct Bicyclo[1.1.0]butane (C4H6), C2v symm. MP2(full)/6-31G* Geom. MP2=-155 .4094811 0 1 6 .000000 1.131343 .310424 6 .000000 -1.131343 .310424 6 .747952 .000000 -.311812 6 -.747952 .000000 -.311812 1 .000000 1.237033 1.397617 1 .000000 2.077375 -.227668 1 .000000 -1.237033 1.397617 1 .000000 -2.077375 -.227668 1 1.414410 .000000 -1.161626 1 -1.414410 .000000 -1.161626 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct Cyclobutene (C4H6), C2v symm. MP2(full)/6-31G* geom. MP2=-155.4293322 0 1 6 .000000 -.672762 .811217 6 .000000 .672762 .811217 6 .000000 -.781980 -.696648 6 .000000 .781980 -.696648 1 .000000 -1.422393 1.597763 1 .000000 1.422393 1.597763 1 -.889310 -1.239242 -1.142591 1 .889310 -1.239242 -1.142591 1 .889310 1.239242 -1.142591 1 -.889310 1.239242 -1.142591 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct Cyclobutane (C4H8), D2d symm. MP2(full)/6-31G* geom. MP2=-156.6370628 0 1 6 .000000 1.071142 .147626 6 .000000 -1.071142 .147626 6 -1.071142 .000000 -.147626 6 1.071142 .000000 -.147626 1 .000000 1.986858 -.450077 1 .000000 1.342921 1.207520 1 .000000 -1.986858 -.450077 1 .000000 -1.342921 1.207520 1 -1.986858 .000000 .450077 1 -1.342921 .000000 -1.207520 1 1.986858 .000000 .450077 1 1.342921 .000000 -1.207520 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct Isobutene (C4H8), Single bonds trans, C2v symm. MP2(full)/6-31G* Geom. MP2=-156.646397 0 1 6 .000000 .000000 1.458807 6 .000000 .000000 .119588 1 .000000 .924302 2.028409 1 .000000 -.924302 2.028409 6 .000000 1.272683 -.678803 1 .000000 2.153042 -.031588 1 .880211 1.323542 -1.329592 1 -.880211 1.323542 -1.329592 6 .000000 -1.272683 -.678803 1 .000000 -2.153042 -.031588 1 -.880211 -1.323542 -1.329592 1 .880211 -1.323542 -1.329592 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct Trans-butane (C4H10), C2h symm. MP2(full)/6-31G* geom. MP2=-157.844971 6 0 1 6 .702581 1.820873 .000000 6 .702581 .296325 .000000 6 -.702581 -.296325 .000000 6 -.702581 -1.820873 .000000 1 1.719809 2.222340 .000000 1 -1.719809 -2.222340 .000000 1 .188154 2.210362 .883614 1 .188154 2.210362 -.883614 1 -.188154 -2.210362 .883614 1 -.188154 -2.210362 -.883614 1 1.247707 -.072660 -.877569 1 1.247707 -.072660 .877569 1 -1.247707 .072660 -.877569 1 -1.247707 .072660 .877569 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct Isobutane (C4H10), C3v symm. MP2(full)/6-31G* geom. MP2=-157.8477683 0 1 6 .000000 .000000 .376949 1 .000000 .000000 1.475269 6 .000000 1.450290 -.096234 1 .000000 1.493997 -1.190847 1 -.885482 1.984695 .261297 1 .885482 1.984695 .261297 6 1.255988 -.725145 -.096234 1 1.293839 -.746998 -1.190847 1 2.161537 -.225498 .261297 1 1.276055 -1.759198 .261297 6 -1.255988 -.725145 -.096234 1 -1.293839 -.746998 -1.190847 1 -1.276055 -1.759198 .261297 1 -2.161537 -.225498 .261297 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct Spiropentane (C5H8), D2d symm. MP2(full)/6-31G* Geom. MP2=-194.5892415 0 1 6 .000000 .000000 .000000 6 .000000 .762014 1.265752 6 .000000 -.762014 1.265752 6 .762014 .000000 -1.265752 6 -.762014 .000000 -1.265752 1 -.914023 1.265075 1.568090 1 .914023 1.265075 1.568090 1 -.914023 -1.265075 1.568090 1 .914023 -1.265075 1.568090 1 1.265075 -.914023 -1.568090 1 1.265075 .914023 -1.568090 1 -1.265075 -.914023 -1.568090 1 -1.265075 .914023 -1.568090 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct Benzene (C6H6), D6h symm. MP2(full)/6-31G* geom. MP2=-231.4871881 0 1 6 .000000 1.395248 .000000 6 1.208320 .697624 .000000 6 1.208320 -.697624 .000000 6 .000000 -1.395248 .000000 6 -1.208320 -.697624 .000000 6 -1.208320 .697624 .000000 1 .000000 2.482360 .000000 1 2.149787 1.241180 .000000 1 2.149787 -1.241180 .000000 1 .000000 -2.482360 .000000 1 -2.149787 -1.241180 .000000 1 -2.149787 1.241180 .000000 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct Difluoromethane (H2CF2), C2v symm. MP2(full)/6-31G* geom. MP2=-238.373 3057 0 1 6 .000000 .000000 .502903 9 .000000 1.109716 -.290601 9 .000000 -1.109716 -.290601 1 -.908369 .000000 1.106699 1 .908369 .000000 1.106699 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct Trifluoromethane (HCF3), C3v symm. MP2(full)/6-31G* geom. MP2=-337.418 9848 0 1 6 .000000 .000000 .341023 1 .000000 .000000 1.429485 9 .000000 1.258200 -.128727 9 1.089633 -.629100 -.128727 9 -1.089633 -.629100 -.128727 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct Dichloromethane (H2CCl2), C2v symm. MP2(full)/6-31G* geom. MP2=-958.40 07187 0 1 6 .000000 .000000 .759945 17 .000000 1.474200 -.215115 17 .000000 -1.474200 -.215115 1 -.894585 .000000 1.377127 1 .894585 .000000 1.377127 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct Chloroform (HCCl3), C3v symm. MP2(full)/6-31G* geom. MP2=-1417.4294497 0 1 6 .000000 .000000 .451679 1 .000000 .000000 1.537586 17 .000000 1.681723 -.083287 17 1.456415 -.840862 -.083287 17 -1.456415 -.840862 -.083287 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct Methylamine (H3C-NH2), Cs symm. MP2(full)/6-31G* geom. MP2=-95.5144387 0 1 6 .051736 .704422 .000000 7 .051736 -.759616 .000000 1 -.941735 1.176192 .000000 1 -.458181 -1.099433 .812370 1 -.458181 -1.099433 -.812370 1 .592763 1.056727 .880670 1 .592763 1.056727 -.880670 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct Acetonitrile (CH3-CN), C3v symm. MP2(full)/6-31G* Geom. MP2=-132.35130 69 0 1 6 .000000 .000000 -1.186930 6 .000000 .000000 .273874 7 .000000 .000000 1.452206 1 .000000 1.024986 -1.562370 1 .887664 -.512493 -1.562370 1 -.887664 -.512493 -1.562370 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct Nitromethane (CH3-NO2), Cs symm. MP2(full)/6-31G* geom. MP2=-244.34533 46 0 1 6 -.114282 -1.314565 .000000 7 .000000 .166480 .000000 1 .899565 -1.715256 .000000 1 -.640921 -1.607212 .904956 1 -.640921 -1.607212 -.904956 8 .066748 .728232 -1.103775 8 .066748 .728232 1.103775 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct Methylnitrite (CH3-O-N=O), NOCH trans, ONOC cis, Cs symm. MP2(full)/6- 31G* Geom. MP2=-244.3391134 0 1 6 -1.316208 .309247 .000000 8 .000000 .896852 .000000 1 -1.985538 1.166013 .000000 1 -1.464336 -.304637 .890672 1 -1.464336 -.304637 -.890672 7 1.045334 -.022815 .000000 8 .686764 -1.178416 .000000 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct Methylsilane (CH3-SiH3), C3v symm. MP2(full)/6-31G* Geom. MP2=-330.500 3988 0 1 6 .000000 .000000 -1.244466 14 .000000 .000000 .635703 1 .000000 -1.019762 -1.636363 1 -.883140 .509881 -1.636363 1 .883140 .509881 -1.636363 1 .000000 1.391234 1.158682 1 -1.204844 -.695617 1.158682 1 1.204844 -.695617 1.158682 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct Formic Acid (HCOOH), HOCO cis, Cs symm. MP2(full)/6-31G* Geom. MP2=-18 9.2518734 0 1 8 -1.040945 -.436432 .000000 6 .000000 .423949 .000000 8 1.169372 .103741 .000000 1 -.649570 -1.335134 .000000 1 -.377847 1.452967 .000000 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct Methyl formate (HCOOCH3), Cs symm. MP2(full)/6-31G* Geom. MP2=-228.411 6599 0 1 6 -.931209 -.083866 .000000 8 -.711019 -1.278209 .000000 8 .000000 .886841 .000000 1 -1.928360 .374598 .000000 6 1.356899 .397287 .000000 1 1.980134 1.288164 .000000 1 1.541121 -.206172 .889397 1 1.541121 -.206172 -.889397 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct Acetamide (CH3CONH2), C1 symm. MP2(full)/6-31G* geom. MP2=-208.5849862 0 1 8 .424546 1.327024 .008034 6 .077158 .149789 -.004249 7 .985518 -.878537 -.048910 6 -1.371475 -.288665 -.000144 1 .707952 -1.824249 .169942 1 -1.997229 .584922 -.175477 1 -1.560842 -1.039270 -.771686 1 -1.632113 -.723007 .969814 1 1.953133 -.631574 .111866 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct Aziridine (cyclic CH2-NH-CH2 ring), C2v symm. MP2(full)/6-31G* Geom. M P2=-133.4730917 0 1 6 -.038450 -.397326 .739421 7 -.038450 .875189 .000000 6 -.038450 -.397326 -.739421 1 .903052 1.268239 .000000 1 -.955661 -.604926 1.280047 1 -.955661 -.604926 -1.280047 1 .869409 -.708399 1.249033 1 .869409 -.708399 -1.249033 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct Cyanogen (NCCN). D*h symm. MP2(full)/6-31G* Geom. MP2=-185.1746395 0 1 7 .000000 .000000 1.875875 6 .000000 .000000 .690573 6 .000000 .000000 -.690573 7 .000000 .000000 -1.875875 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct Dimethylamine, (CH3)2NH, Cs symm. MP2(full)/6-31G* geom. MP2=-134.6781 011 0 1 6 -.027530 -.224702 1.204880 7 -.027530 .592470 .000000 6 -.027530 -.224702 -1.204880 1 .791501 -.962742 1.248506 1 .039598 .421182 2.083405 1 -.972220 -.772987 1.261750 1 .805303 1.178220 .000000 1 .791501 -.962742 -1.248506 1 .039598 .421182 -2.083405 1 -.972220 -.772987 -1.261750 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct Trans-Ethylamine (CH3-CH2-NH2), Cs symm. MP2(full)/6-31G* geom. MP2=-1 34.6882447 0 1 6 1.210014 -.353598 .000000 6 .000000 .575951 .000000 7 -1.305351 -.087478 .000000 1 2.149310 .208498 .000000 1 1.201796 -.997760 .884909 1 1.201796 -.997760 -.884909 1 .034561 1.230963 -.876478 1 .034561 1.230963 .876478 1 -1.372326 -.698340 .813132 1 -1.372326 -.698340 -.813132 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct Ketene (H2C=C=O), C2v symm. MP2(full)/6-31G* geom. MP2=-152.1600778 0 1 6 .000000 .000000 -1.219340 6 .000000 .000000 .098920 1 .000000 .938847 -1.753224 1 .000000 -.938847 -1.753224 8 .000000 .000000 1.278620 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct Oxirane (cyclic CH2-O-CH2 ring), C2v symm. MP2(full)/6-31G* geom. MP2= -153.3156907 0 1 6 .000000 .731580 -.375674 8 .000000 .000000 .860950 6 .000000 -.731580 -.375674 1 .919568 1.268821 -.594878 1 -.919568 1.268821 -.594878 1 -.919568 -1.268821 -.594878 1 .919568 -1.268821 -.594878 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct Acetaldehyde (CH3CHO), Cs symm. MP2(full)/6-31G* geom. MP2=-153.358968 9 0 1 8 1.218055 .361240 .000000 6 .000000 .464133 .000000 1 -.477241 1.465295 .000000 6 -.948102 -.700138 .000000 1 -.385946 -1.634236 .000000 1 -1.596321 -.652475 .880946 1 -1.596321 -.652475 -.880946 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct Glyoxal (O=CH-CH=O). Trans, C2h symm. MP2(full)/6-31G* Geom. MP2=-227. 2037251 0 1 6 .000000 .756430 .000000 6 .000000 -.756430 .000000 8 1.046090 1.389916 .000000 1 -.999940 1.228191 .000000 8 -1.046090 -1.389916 .000000 1 .999940 -1.228191 .000000 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct Ethanol (trans, CH3CH2OH), Cs symm. MP2(full)/6-31G* geom. MP2=-154.52 89541 0 1 6 1.168181 -.400382 .000000 6 .000000 .559462 .000000 8 -1.190083 -.227669 .000000 1 -1.946623 .381525 .000000 1 .042557 1.207508 .886933 1 .042557 1.207508 -.886933 1 2.115891 .144800 .000000 1 1.128599 -1.037234 .885881 1 1.128599 -1.037234 -.885881 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct DimethylEther (CH3-O-CH3), C2v symm. MP2(full)/6-31G* geom. MP2=-154.5 155453 0 1 6 .000000 1.165725 -.199950 8 .000000 .000000 .600110 6 .000000 -1.165725 -.199950 1 .000000 2.017769 .480203 1 .891784 1.214320 -.840474 1 -.891784 1.214320 -.840474 1 .000000 -2.017769 .480203 1 -.891784 -1.214320 -.840474 1 .891784 -1.214320 -.840474 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct Thiooxirane (cyclic CH2-S-CH2 ring), C2v symm. MP2(full)/6-31G* Geom. MP2=-475.9496155 0 1 6 .000000 -.739719 -.792334 16 .000000 .000000 .863474 6 .000000 .739719 -.792334 1 -.913940 -1.250142 -1.076894 1 .913940 -1.250142 -1.076894 1 .913940 1.250142 -1.076894 1 -.913940 1.250142 -1.076894 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct Dimethylsulfoxide (CH3)2SO, Cs symm. MP2(full)/6-31G* Geom. MP2=-552.1 363114 0 1 16 .000002 .231838 -.438643 8 .000020 1.500742 .379819 6 1.339528 -.809022 .180717 6 -1.339548 -.808992 .180718 1 1.255835 -.896385 1.266825 1 -2.279404 -.313924 -.068674 1 1.304407 -1.793327 -.292589 1 2.279395 -.313974 -.068674 1 -1.304447 -1.793298 -.292587 1 -1.255857 -.896355 1.266826 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct ThioEthanol (CH3-CH2-SH), Cs symm. MP2(full)/6-31G* Geom. MP2=-477.139 659 0 1 6 1.514343 .679412 .000000 6 .000000 .826412 .000000 16 -.756068 -.831284 .000000 1 -2.035346 -.427738 .000000 1 -.324970 1.376482 .885793 1 -.324970 1.376482 -.885793 1 1.986503 1.665082 .000000 1 1.854904 .137645 .885494 1 1.854904 .137645 -.885494 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct Dimethyl ThioEther (CH3-S-CH3), C2v symm. MP2(full)/6-31G* geom. MP2=- 477.1413207 0 1 6 .000000 1.366668 -.513713 16 .000000 .000000 .664273 6 .000000 -1.366668 -.513713 1 .000000 2.296687 .057284 1 .891644 1.345680 -1.144596 1 -.891644 1.345680 -1.144596 1 .000000 -2.296687 .057284 1 -.891644 -1.345680 -1.144596 1 .891644 -1.345680 -1.144596 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct Vinyl fluoride (H2C=CHF), Cs symm. MP2(full)/6-31G* Geom. MP2=-177.315 1594 0 1 6 .000000 .437714 .000000 6 1.191923 -.145087 .000000 9 -1.148929 -.278332 .000000 1 -.186445 1.505778 .000000 1 1.291348 -1.222833 .000000 1 2.083924 .466279 .000000 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct Ethyl chloride (CH3-CH2-Cl), Cs symm. MP2(full)/6-31G* Geom. MP2=-538. 5434131 0 1 6 .000000 .807636 .000000 6 1.505827 .647832 .000000 17 -.823553 -.779970 .000000 1 -.344979 1.341649 .885248 1 -.344979 1.341649 -.885248 1 1.976903 1.634877 .000000 1 1.839246 .104250 .885398 1 1.839246 .104250 -.885398 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct Vinyl chloride, H2C=CHCl, Cs symm. MP2(full)/6-31G* Geom. MP2=-537.336 0622 0 1 6 .000000 .756016 .000000 6 1.303223 1.028507 .000000 17 -.631555 -.854980 .000000 1 -.771098 1.516963 .000000 1 2.056095 .249427 .000000 1 1.632096 2.061125 .000000 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct CyanoEthylene (H2C=CHCN), Cs symm. MP2(full)/6-31G* geom. MP2=-170.316 1069 0 1 6 -.161594 -1.638625 .000000 6 .584957 -.524961 .000000 6 .000000 .782253 .000000 1 -1.245203 -1.598169 .000000 1 .305973 -2.616405 .000000 1 1.669863 -.572107 .000000 7 -.467259 1.867811 .000000 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct Acetone (CH3-CO-CH3), C2v symm. MP2(full)/6-31G* geom. MP2=-192.540872 4 0 1 8 .000000 .000000 1.405591 6 .000000 .000000 .179060 6 .000000 1.285490 -.616342 6 .000000 -1.285490 -.616342 1 .000000 2.134917 .066535 1 .000000 -2.134917 .066535 1 -.881086 1.331548 -1.264013 1 .881086 1.331548 -1.264013 1 .881086 -1.331548 -1.264013 1 -.881086 -1.331548 -1.264013 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct Acetic Acid (CH3COOH), Single bonds trans, Cs symm. MP2(full)/6-31G* g eom. MP2=-228.4339789 0 1 6 .000000 .154560 .000000 8 .166384 1.360084 .000000 8 -1.236449 -.415036 .000000 1 -1.867646 .333582 .000000 6 1.073776 -.892748 .000000 1 2.048189 -.408135 .000000 1 .968661 -1.528353 .881747 1 .968661 -1.528353 -.881747 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct Acetyl fluoride (CH3COF), HCCO cis, Cs symm. MP2(full)/6-31G* geom. MP 2=-252.4133329 0 1 6 .000000 .186396 .000000 8 .126651 1.377199 .000000 9 -1.243950 -.382745 .000000 6 1.049454 -.876224 .000000 1 2.035883 -.417099 .000000 1 .924869 -1.508407 .881549 1 .924869 -1.508407 -.881549 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct Acetyl,Chloride (CH3COCl), HCCO cis, Cs symm. MP2(full)/6-31G* geom. M P2=-612.4186269 0 1 6 .000000 .523878 .000000 6 1.486075 .716377 .000000 17 -.452286 -1.217999 .000000 8 -.845539 1.374940 .000000 1 1.701027 1.784793 .000000 1 1.917847 .240067 .882679 1 1.917847 .240067 -.882679 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct Propyl chloride (CH3CH2CH2Cl), Cs symm. MP2(full)/6-31G* geom. MP2=-57 7.7144239 0 1 6 .892629 -.642344 .000000 6 2.365587 -.245168 .000000 6 .000000 .582921 .000000 1 .663731 -1.252117 .879201 1 .663731 -1.252117 -.879201 1 3.005476 -1.130924 .000000 17 -1.732810 .139743 .000000 1 2.614882 .347704 -.884730 1 2.614882 .347704 .884730 1 .172881 1.195836 .886460 1 .172881 1.195836 -.886460 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct Isopropyl alcohol, (CH3)2CH-OH, Gauche isomer, C1 symm. MP2(full)/6-31 G* Geom. MP2=-193.706552 0 1 8 .027191 1.363691 -.167516 6 -.000926 .036459 .370128 1 .859465 1.775647 .121307 1 .007371 .082145 1.470506 6 -1.313275 -.563514 -.088979 6 1.200721 -.764480 -.104920 1 -1.334005 -.607253 -1.181009 1 1.202843 -.807817 -1.197189 1 -2.147812 .054993 .247676 1 2.136462 -.299324 .223164 1 -1.438709 -1.574275 .308340 1 1.177736 -1.784436 .289967 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct Methyl ethyl ether (CH3-CH2-O-CH3), Trans, Cs symm. MP2(full)/6-31G* G eom. MP2=-193.6914772 0 1 8 .006429 -.712741 .000000 6 .000000 .705845 .000000 6 1.324518 -1.226029 .000000 6 -1.442169 1.160325 .000000 1 .530962 1.086484 .886881 1 .530962 1.086484 -.886881 1 1.241648 -2.313325 .000000 1 1.881329 -.905925 -.891710 1 1.881329 -.905925 .891710 1 -1.954863 .780605 -.885855 1 -1.954863 .780605 .885855 1 -1.502025 2.252083 .000000 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct Trimethyl Amine, (CH3)3N, C3v symm. MP2(full)/6-31G* Geom. MP2=-173.84 64634 0 1 7 .000000 .000000 .395846 6 .000000 1.378021 -.065175 6 1.193401 -.689011 -.065175 6 -1.193401 -.689011 -.065175 1 .000000 1.461142 -1.167899 1 .886156 1.891052 .317655 1 -.886156 1.891052 .317655 1 1.265386 -.730571 -1.167899 1 1.194621 -1.712960 .317655 1 2.080777 -.178092 .317655 1 -1.265386 -.730571 -1.167899 1 -2.080777 -.178092 .317655 1 -1.194621 -1.712960 .317655 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct Furan (cyclic C4H4O), C2v symm. MP2(full)/6-31G* geom. MP2=-229.332781 4 0 1 8 .000000 .000000 1.163339 6 .000000 1.094700 .348039 6 .000000 -1.094700 .348039 6 .000000 .713200 -.962161 6 .000000 -.713200 -.962161 1 .000000 2.049359 .851113 1 .000000 -2.049359 .851113 1 .000000 1.370828 -1.819738 1 .000000 -1.370828 -1.819738 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct Thiophene (cyclic C4H4S), C2v symm. MP2(full)/6-31G* geom. MP2=-551.95 59715 0 1 16 .000000 .000000 1.189753 6 .000000 1.233876 -.001474 6 .000000 -1.233876 -.001474 6 .000000 .709173 -1.272322 6 .000000 -.709173 -1.272322 1 .000000 2.275343 .291984 1 .000000 -2.275343 .291984 1 .000000 1.321934 -2.167231 1 .000000 -1.321934 -2.167231 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct Pyrrole (Planar cyclic C4H4NH), C2v symm. MP2(full)/6-31g* geom. MP2=- 209.5041766 0 1 1 .000000 .000000 2.129296 7 .000000 .000000 1.118684 6 .000000 1.124516 .333565 6 .000000 -1.124516 .333565 6 .000000 .708407 -.983807 6 .000000 -.708407 -.983807 1 .000000 2.112872 .770496 1 .000000 -2.112872 .770496 1 .000000 1.357252 -1.849085 1 .000000 -1.357252 -1.849085 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct Pyridine (cyclic C5H5N), C2v symm. MP2(full)/6-31G* geom. MP2=-247.510 6791 0 1 7 .000000 .000000 1.424672 6 .000000 .000000 -1.386178 6 .000000 1.144277 .720306 6 .000000 -1.144277 .720306 6 .000000 -1.196404 -.672917 6 .000000 1.196404 -.672917 1 .000000 .000000 -2.473052 1 .000000 2.060723 1.307477 1 .000000 -2.060723 1.307477 1 .000000 -2.155293 -1.183103 1 .000000 2.155293 -1.183103 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct H2. D*h symm. MP2(full)/6-31G* geom. MP2=-1.1441408 0 1 1 .000000 .000000 .368583 1 .000000 .000000 -.368583 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct SH radical, C*v symm. MP2(full)/6-31G* geom. MP2=-398.1720853 0 2 16 .000000 .000000 .079083 1 .000000 .000000 -1.265330 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct CCH radical, C*v symm. MP2(full)/6-31G* geom. MP2=-76.3534702 0 2 6 .000000 .000000 -.462628 6 .000000 .000000 .717162 1 .000000 .000000 -1.527198 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct C2H3 radical, Cs symm, 2-A'. MP2(full)/6-31G* geom. MP2=-77.613258 0 2 6 .049798 -.576272 .000000 6 .049798 .710988 .000000 1 -.876750 -1.151844 .000000 1 .969183 -1.154639 .000000 1 -.690013 1.498185 .000000 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct CH3CO radical, HCCO cis, Cs symm, 2-A'. MP2(full)/6-31G* geom. MP2=-15 2.7226518 0 2 6 -.978291 -.647814 .000000 6 .000000 .506283 .000000 1 -.455551 -1.607837 .000000 1 -1.617626 -.563271 .881061 1 -1.617626 -.563271 -.881061 8 1.195069 .447945 .000000 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct H2COH radical, C1 symm. MP2(full)/6-31G* geom. MP2=-114.7033977 0 2 6 .687448 .029626 -.082014 8 -.672094 -.125648 .030405 1 -1.091850 .740282 -.095167 1 1.122783 .975263 .225993 1 1.221131 -.888116 .118015 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct CH3O radical, Cs symm, 2-A'. MP2(full)/6-31G* geom. MP2=-114.6930929 0 2 6 -.008618 -.586475 .000000 8 -.008618 .799541 .000000 1 1.055363 -.868756 .000000 1 -.467358 -1.004363 .903279 1 -.467358 -1.004363 -.903279 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct CH3CH2O radical, Cs symm, 2-A''. MP2(full)/6-31G* geom. MP2=-153.86705 98 0 2 6 1.004757 -.568263 .000000 6 .000000 .588691 .000000 8 -1.260062 .000729 .000000 1 .146956 1.204681 .896529 1 .146956 1.204681 -.896529 1 2.019363 -.164100 .000000 1 .869340 -1.186832 .888071 1 .869340 -1.186832 -.888071 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct CH3S radical, Cs symm, 2-A'. MP2(full)/6-31G* geom. MP2=-437.3459808 0 2 6 -.003856 1.106222 .000000 16 -.003856 -.692579 .000000 1 1.043269 1.427057 .000000 1 -.479217 1.508437 .895197 1 -.479217 1.508437 -.895197 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct C2H5 radical, Staggered, Cs symm, 2-A'. MP2(full)/6-31g* geom. MP2=-78 .8446639 0 2 6 -.014359 -.694617 .000000 6 -.014359 .794473 .000000 1 1.006101 -1.104042 .000000 1 -.517037 -1.093613 .884839 1 -.517037 -1.093613 -.884839 1 .100137 1.346065 .923705 1 .100137 1.346065 -.923705 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct (CH3)2CH radical, Cs symm, 2-A'. MP2(full)/6-31g* geom. MP2=-118.01923 11 0 2 6 .014223 .543850 .000000 6 .014223 -.199742 1.291572 6 .014223 -.199742 -1.291572 1 -.322890 1.575329 .000000 1 .221417 .459174 2.138477 1 .221417 .459174 -2.138477 1 -.955157 -.684629 1.484633 1 .767181 -.995308 1.286239 1 .767181 -.995308 -1.286239 1 -.955157 -.684629 -1.484633 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct t-Butyl radical, (CH3)3C, C3v symm. MP2(full)/6-31G* geom. MP2=-157.19 57937 0 2 6 .000000 .000000 .191929 6 .000000 1.478187 -.020866 6 1.280147 -.739093 -.020866 6 -1.280147 -.739093 -.020866 1 .000000 1.731496 -1.093792 1 -.887043 1.945769 .417565 1 .887043 1.945769 .417565 1 1.499520 -.865748 -1.093792 1 2.128607 -.204683 .417565 1 1.241564 -1.741086 .417565 1 -1.499520 -.865748 -1.093792 1 -1.241564 -1.741086 .417565 1 -2.128607 -.204683 .417565 --link1-- %mem=4000000 # mp2(full)/6-31g* scf=direct NO2 radical, C2v symm, 2-A1. MP2(full)/6-31G* geom. MP2=-204.5685941 0 2 7 .000000 .000000 .332273 8 .000000 1.118122 -.145370 8 .000000 -1.118122 -.145370