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

using model chemistry: MP2=FULL/aug-cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2=FULL/aug-cc-pVQZ
 hartrees
Energy at 0K-340.911226
Energy at 298.15K 
HF Energy-339.490836
Nuclear repulsion energy230.329287
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 MP2=FULL/aug-cc-pVQZ
Rotational Constants (cm-1) from geometry optimized at MP2=FULL/aug-cc-pVQZ
ABC
0.31557 0.14063 0.09728

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/aug-cc-pVQZ

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 1.103 -0.022
O4 0.000 -1.103 -0.022
C5 0.000 0.664 -1.322
C6 0.000 -0.664 -1.322
H7 0.000 1.399 -2.099
H8 0.000 -1.399 -2.099

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.18711.36381.36382.20482.20483.20113.2011
O21.18712.27462.27463.35593.35594.30024.3002
O31.36382.27462.20571.37252.19342.09803.2514
O41.36382.27462.20572.19341.37253.25142.0980
C52.20483.35591.37252.19341.32711.06952.2037
C62.20483.35592.19341.37251.32712.20371.0695
H73.20114.30022.09803.25141.06952.20372.7973
H83.20114.30023.25142.09802.20371.06952.7973

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 107.367 C1 O4 C6 107.367
O2 C1 O3 126.035 O2 C1 O4 126.035
O3 C1 O4 107.930 O3 C5 C6 108.668
O3 C5 H7 117.913 O4 C6 C5 108.668
O4 C6 H8 117.913 C5 C6 H8 133.419
C6 C5 H7 133.419
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability