return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Experimental > One molecule all properties

Experimental data for C3H2O3 (vinylene carbonate)

22 02 02 11 45
Other names
1,3-Dioxol-2-one; Carbonic acid, cyclic vinylene ester;
INChI INChIKey SMILES IUPAC name
InChI=1S/C3H2O3/c4-3-5-1-2-6-3/h1-2H VAYTZRYEBVHVLE-UHFFFAOYSA-N O=C1OC=CO1
State Conformation
1A1 C2V
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 -418.61   kJ mol-1 webbook
Hfg(0K) enthalpy of formation     kJ mol-1 webbook
Heat Capacity (298.15K) heat capacity 74.63   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 Intensity Comment Description
Fundamental(cm-1) Harmonic(cm-1) Reference (km mol-1) unc. Reference

Calculated vibrational frequencies for C3H2O3 (vinylene carbonate).
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
0.31175 0.13971 0.09645 1971Whi/Bog:4714-4717

Calculated rotational constants for C3H2O3 (vinylene carbonate).
Product of moments of inertia moments of inertia
1140381amu3Å6   5.221771523589E-114gm3 cm6
Geometric Data
picture of vinylene carbonate

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
rCC 1.331 0.003 5 6 1971Whi/Bog:4714-4717
rCO 1.385 0.012 3 5 1971Whi/Bog:4714-4717
rCO 1.364 0.006 1 3 1971Whi/Bog:4714-4717
rCO 1.191 0.001 1 2 1971Whi/Bog:4714-4717
aCCO 108.67 0.15 4 6 5 1971Whi/Bog:4714-4717
aCOC 106.9 0.4 1 3 5 1971Whi/Bog:4714-4717
aOCO 108.8 0.7 3 1 4 1971Whi/Bog:4714-4717

Cartesians
Atom x (Å) y (Å) z (Å)

Atom - Atom Distances bond lengths
Distances in Å
 

Calculated geometries for C3H2O3 (vinylene carbonate).

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
C=O 1
C-O 4
C=C 1
H-C 2

Connectivity
Atom 1 Atom 2
C1 O2
C1 O3
C1 O4
O3 C5
O4 C6
C5 C6
C5 H7
C6 H8
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
State Config State description Conf description Exp. min. Dipole (Debye) Reference comment Point Group Components
x y z total dipole quadrupole
1 1 1A1 C2v True     4.510 4.510 1971Whi/Bog:4714-4717 MW μ0 C2v 1 2
Experimental dipole measurement abbreviations: MW microwave; DT Dielectric with Temperature variation; DR Indirect (usually an upper limit); MB Molecular beam
Calculated electric dipole moments for C3H2O3 (vinylene carbonate).
Electric quadrupole moment quadrupole
State Config State description Conf description Exp. min. Quadrupole (D Å) Reference comment Point Group Components
xx yy zz dipole quadrupole
1 1 1A1 C2v True       C2v 1 2

Calculated electric quadrupole moments for C3H2O3 (vinylene carbonate).

References
By selecting the following links, you may be leaving NIST webspace. We have provided these links to other web sites because they may have information that would be of interest to you. No inferences should be drawn on account of other sites being referenced, or not, from this page. There may be other web sites that are more appropriate for your purpose. NIST does not necessarily endorse the views expressed, or concur with the facts presented on these sites. Further, NIST does not endorse any commercial products that may be mentioned on these sites. Please address comments about this page to [email protected].
squib reference DOI
1971Whi/Bog:4714-4717 WF William, JE Boggs "Microwave spectra of carbon-​13 and oxygen-​18 containing species and the structure of vinylene carbonate" J. Chem. Phys. 54, 4714-4717, 1971 10.1063/1.1674745
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

Got a better number? Please email us at [email protected]


Browse
PreviousNext