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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 |
Other names |
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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 |
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1A1 | C2V |
Property | Value | Uncertainty | units | Reference | Comment |
---|---|---|---|---|---|
Hfg(298.15K) ![]() |
-418.61 | kJ mol-1 | webbook | ||
Hfg(0K) ![]() |
kJ mol-1 | webbook | |||
Heat Capacity (298.15K) ![]() |
74.63 | J K-1 mol-1 | webbook |
Mode Number | Symmetry | Frequency | Intensity | Comment | Description | ||||
---|---|---|---|---|---|---|---|---|---|
Fundamental(cm-1) | Harmonic(cm-1) | Reference | (km mol-1) | unc. | Reference |
A | B | C | reference | comment |
---|---|---|---|---|
0.31175 | 0.13971 | 0.09645 | 1971Whi/Bog:4714-4717 |
Product of moments of inertia ![]() | ||||
---|---|---|---|---|
1140381 | amu3Å6 | 5.221771523589E-114 | gm3 cm6 |
Point Group C2v
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 |
Atom | x (Å) | y (Å) | z (Å) |
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Bond descriptions
Bond Type | Count |
---|---|
C=O | 1 |
C-O | 4 |
C=C | 1 |
H-C | 2 |
Atom 1 | Atom 2 |
---|---|
C1 | O2 |
C1 | O3 |
C1 | O4 |
O3 | C5 |
O4 | C6 |
C5 | C6 |
C5 | H7 |
C6 | H8 |
Energy (cm-1) | Degeneracy | reference | description |
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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 |
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 |
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 |
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