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

using model chemistry: CCSD(T)=FULL/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 CCSD(T)=FULL/cc-pVTZ
 hartrees
Energy at 0K-340.759109
Energy at 298.15K 
HF Energy-339.464270
Nuclear repulsion energy229.880227
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 CCSD(T)=FULL/cc-pVTZ
Rotational Constants (cm-1) from geometry optimized at CCSD(T)=FULL/cc-pVTZ
ABC
0.31329 0.14046 0.09698

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/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 1.966
O3 0.000 1.108 -0.019
O4 0.000 -1.108 -0.019
C5 0.000 0.664 -1.326
C6 0.000 -0.664 -1.326
H7 0.000 1.399 -2.102
H8 0.000 -1.399 -2.102

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.18591.36591.36592.20812.20813.20323.2032
O21.18592.27302.27303.35803.35804.30134.3013
O31.36592.27302.21591.38022.20222.10313.2591
O41.36592.27302.21592.20221.38023.25912.1031
C52.20813.35801.38022.20221.32891.06832.2042
C62.20813.35802.20221.38021.32892.20421.0683
H73.20324.30132.10313.25911.06832.20422.7975
H83.20324.30133.25912.10312.20421.06832.7975

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 107.046 C1 O4 C6 107.046
O2 C1 O3 125.790 O2 C1 O4 125.790
O3 C1 O4 108.421 O3 C5 C6 108.744
O3 C5 H7 117.833 O4 C6 C5 108.744
O4 C6 H8 117.833 C5 C6 H8 133.423
C6 C5 H7 133.423
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability