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All results from a given calculation for C3H2O3 (vinylene carbonate)

using model chemistry: QCISD/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD/aug-cc-pVTZ
 hartrees
Energy at 0K-340.644836
Energy at 298.15K 
HF Energy-339.469090
Nuclear repulsion energy229.879518
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at QCISD/aug-cc-pVTZ
Rotational Constants (cm-1) from geometry optimized at QCISD/aug-cc-pVTZ
ABC
0.31426 0.14024 0.09697

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.780
O2 0.000 0.000 1.967
O3 0.000 1.106 -0.017
O4 0.000 -1.106 -0.017
C5 0.000 0.664 -1.328
C6 0.000 -0.664 -1.328
H7 0.000 1.403 -2.104
H8 0.000 -1.403 -2.104

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.18631.36341.36342.21002.21003.20763.2076
O21.18632.27132.27133.36043.36044.30574.3057
O31.36342.27132.21131.38282.20152.10773.2633
O41.36342.27132.21132.20151.38283.26332.1077
C52.21003.36041.38282.20151.32711.07242.2079
C62.21003.36042.20151.38281.32712.20791.0724
H73.20764.30572.10773.26331.07242.20792.8067
H83.20764.30573.26332.10772.20791.07242.8067

picture of vinylene carbonate state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 O3 C5 107.165 C1 O4 C6 107.165
O2 C1 O3 125.811 O2 C1 O4 125.811
O3 C1 O4 108.378 O3 C5 C6 108.646
O3 C5 H7 117.735 O4 C6 C5 108.646
O4 C6 H8 117.735 C5 C6 H8 133.619
C6 C5 H7 133.619
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability