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

Listing of experimental data for C4H6O2 (γ–Butyrolactone)

Other names
1,4-Butanolide; 1,4-Butyrolactone; 1-Oxacyclopentan-2-one; 2(3H)-Furanone, dihydro-; α-Butyrolactone; γ-6480; γ-BL; γ-Butanolactone; γ-Butyrolactone; γ-Hydroxybutyric Acid cyclic ester; γ-Hydroxybutyric acid lactone; γ-Hydroxybutyrolactone; 1,2-Butanolide; 6480; 2-Oxolanone; 2-Oxotetrahydrofuran; 4-Butanolide; 4-Butyrolactone; 4-Deoxytetronic acid; 4-Hydroxybutanoic acid lactone; 4-Hydroxybutanoic acid, γ-lactone; 4-Hydroxybutyric acid lactone; 4-Hydroxybutyric acid, γ-lactone; BLO; BLON; Butanoic acid, 4-hydroxy-, γ-lactone; Butyric acid lactone; Butyric acid, 4-hydroxy-, γ-lactone; Butyrolactone; Butyryl lactone; Butyrylactone; Dehydro-2(3H)-furanone; Dihydro-2(3H)-furanone; Dihydro-2-furanone; NCI-C55878; Tetrahydro-2-furanone; alpha-Butyrolactone; gamma-6480; gamma-BL; gamma-Butanolactone; gamma-Butyrolactone; gamma-Hydroxybutyric Acid cyclic ester; gamma-Hydroxybutyric acid lactone; gamma-Hydroxybutyrolactone;
INChI
InChI=1/C4H6O2/c5-4-2-1-3-6-4/h1-3H2
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 -366.50 0.80 kJ mol-1 webbook
Hfg(0K) enthalpy of formation   0.80 kJ mol-1 webbook
Entropy (298.15K) entropy     J K-1 mol-1  
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity     kJ mol-1  
Heat Capacity (298.15K) heat capacity 86.10   J K-1 mol-1 webbook
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

Calculated vibrational frequencies for C4H6O2 (γ–Butyrolactone).
Gas-phase IR spectra can be found in the NIST Chemistry Webbook here.
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
       

Calculated rotational constants for C4H6O2 (γ–Butyrolactone).

Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6

Geometric Data
picture of γ–Butyrolactone

Point Group C1

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

Cartesians
Atom x (Å) y (Å) z (Å)

Atom - Atom Distances bond lengths
Distances in Å
 

Calculated geometries for C4H6O2 (γ–Butyrolactone).

Bond descriptions
Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-C 6
C-C 3
C-O 2
C=O 1

Connectivity
Atom 1 Atom 2
H1 C5
H2 C7
H3 C9
H4 C5
C5 C7
C5 C11
H6 C7
C7 C9
H8 C9
C9 O12
O10 C11
C11 O12

Electronic energy levels (cm-1)
EnergyDegeneracysquib
0 1  

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

Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
Calculated electric dipole moments for C4H6O2 (γ–Butyrolactone).
Electric quadrupole moment quadrupole
Calculated electric quadrupole moments for C4H6O2 (γ–Butyrolactone).
References
squib reference
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)

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

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