return to home page

II.A.1. (XV.A.)

Listing of experimental data for H2CO (Formaldehyde)

Other names
Aldehyd mravenci; Aldehyde formique; Aldeide formica; BFV; FA; Fannoform; Formaldehyd; Formaldehyde; Formaldehyde, gas; Formalin; Formalin 40; Formalina; Formaline; Formalin-loesungen; Formalith; Formic aldehyde; Formol; Fyde; Hoch; Ivalon; Karsan; Lysoform; Methaldehyde; Methanal; Methyl aldehyde; Methylene glycol; Methylene oxide; Morbicid; NCI-C02799; Oplossingen; Oxomethane; Oxymethylene; Paraform; Polyoxymethylene glycols; Rcra waste number U122; Superlysoform; UN 2209; UN 1198;
INChI
InChI=1/CH2O/c1-2/h1H2
Enthalpy of formation (Hfg), Entropy, Integrated heat capacity (0 K to 298.15 K) (HH), Heat Capacity (Cp)
Property Value Uncertainty units Reference Comment
Hfg(298.15K) enthalpy of formation -108.70 0.50 kJ mol-1 Gurvich
Hfg(0K) enthalpy of formation -104.86 0.50 kJ mol-1 Gurvich
Entropy (298.15K) entropy 218.76   J K-1 mol-1 Gurvich
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity 10.02   kJ mol-1 Gurvich
Heat Capacity (298.15K) heat capacity 35.39   J K-1 mol-1 Gurvich
Information can also be found for this species in the NIST Chemistry Webbook
Vibrational levels (cm-1) vibrations
Mode Number Symmetry Frequency (cm-1) Frequency Reference Intensity (km mol-1) Int. unc. Intensity Reference Comment
1 A1 2782 1982Nak/Kon:3860 75.5 7.1 1982Nak/Kon:3860
2 A1 1746 1982Nak/Kon:3860 74.0 5.3 1982Nak/Kon:3860
3 A1 1500 1982Nak/Kon:3860 11.2 1.0 1982Nak/Kon:3860
4 B1 1167 1982Nak/Kon:3860 6.5 0.6 1982Nak/Kon:3860
5 B2 2843 1982Nak/Kon:3860 87.6 8.0 1982Nak/Kon:3860
6 B2 1249 1982Nak/Kon:3860 9.9 1.0 1982Nak/Kon:3860

vibrational zero-point energy: 5,643.5 cm-1
Calculated vibrational frequencies for H2CO (Formaldehyde).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
9.40530 1.29530 1.13420 1966Herzberg

Calculated rotational constants for H2CO (Formaldehyde).

Product of moments of inertia moments of inertia
346.7025amu3Å6   1.58754082742651E-117gm3 cm6

Geometric Data
picture of Formaldehyde

Point Group C2v

Internal coordinates
distances (r) in Å, angles (a) in degrees, dihedrals (d) in degrees
Description Value unc. Connectivity Reference Comment
Atom 1 Atom 2 Atom 3 Atom 4
rCH 1.111   2 3 Gurvich
rCO 1.205   1 2 Gurvich
aHCH 116.133 3 2 4 Gurvich
aHCO 121.9 1 2 3 Gurvich from aHCH by symmetry

Cartesians
Atom x (Å) y (Å) z (Å)
O1 0.0000 0.0000 1.2050
C2 0.0000 0.0000 0.0000
H3 0.0000 0.9429 -0.5876
H4 0.0000 -0.9429 -0.5876

Atom - Atom Distances bond lengths
Distances in Å
  O1 C2 H3 H4
O1   1.20502.02552.0255
C2 1.2050   1.11101.1110
H3 2.02551.1110   1.8857
H4 2.02551.11101.8857  

Calculated geometries for H2CO (Formaldehyde).

Experimental Bond Angles (degrees) from cartesians bond angles
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H3 121.933 O1 C2 H4 121.933
H3 C2 H4 116.134

Bond descriptions
Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-C 2
C=O 1

Connectivity
Atom 1 Atom 2
O1 C2
C2 H3
C2 H4

Electronic energy levels (cm-1)
EnergyDegeneracysquib
0 1  
25194 3 1966Herzberg

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. Electron Affinity E.A. unc. reference
10.880 0.010 10.880       webbook

Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
Dipole (Debye) Reference
2.330 NSRDS-NBS10

Calculated electric dipole moments for H2CO (Formaldehyde).
Electric quadrupole moment quadrupole
Quadrupole (D Å) Reference comment
xx yy zz
-0.270 0.330 -0.060 1974Hel/Hel(II/6) aa=-0.06+-0.16 bb=0.33+-E28 cc=-0.27+-0.2

Calculated electric quadrupole moments for H2CO (Formaldehyde).
Electric dipole polarizability (Å3) polarizability
alpha unc. Reference
2.770   1997Oln/Can:59

Calculated electric dipole polarizability for H2CO (Formaldehyde).
References
squib reference
1966Herzberg Herzberg, G., Electronic spectra and electronic structure of polyatomic molecules,Van Nostrand,New York, 1966
1974Hel/Hel(II/6) Hellwege, KH and AM Hellwege (eds.). Landolt-Bornstein: Group II: Volume 6 Molecular Constants from Microwave, Molecular Beam, and Electron Spin Resonance Spectroscopy Springer-Verlag. Berlin. 1974.
1982Nak/Kon:3860 T Nakanaga, S Kondo, S Saeki "Infrared band intensities of formaldehyde and formaldehyde-d2" J. Chem. Phys. 76(8) 3860, 1982
1997Oln/Can:59 TN Olney, NM Cann, G Cooper, CE Brion, Absolute scale determination for photoabsorption spectra and the calculation of molecular properties using dipole sum-rules, Chem. Phys. 223 (1997) 59-98
Gurvich Gurvich, L.V.; Veyts, I. V.; Alcock, C. B., Thermodynamic Properties of Individual Substances, Fouth Edition, Hemisphere Pub. Co., New York, 1989
NSRDS-NBS10 R. D. Nelson Jr., D. R. Lide, A. A. Maryott "Selected Values of electric dipole moments for molecules in the gas phase" NSRDS-NBS10, 1967
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)

Got a better number? Please email us at cccbdb@nist.gov

Browse
PreviousNext