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

using model chemistry: QCISD(T)=FULL/6-31+G**

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(T)=FULL/6-31+G**
 hartrees
Energy at 0K-340.349440
Energy at 298.15K 
HF Energy-339.343391
Nuclear repulsion energy227.691752
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(T)=FULL/6-31+G**
Rotational Constants (cm-1) from geometry optimized at QCISD(T)=FULL/6-31+G**
ABC
0.30821 0.13749 0.09508

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.788
O2 0.000 0.000 1.989
O3 0.000 1.117 -0.021
O4 0.000 -1.117 -0.021
C5 0.000 0.670 -1.340
C6 0.000 -0.670 -1.340
H7 0.000 1.414 -2.114
H8 0.000 -1.414 -2.114

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.20101.37871.37872.23052.23053.22833.2283
O21.20102.29902.29903.39533.39534.33994.3399
O31.37872.29902.23361.39272.22072.11453.2847
O41.37872.29902.23362.22071.39273.28472.1145
C52.23053.39531.39272.22071.33951.07432.2233
C62.23053.39532.22071.39271.33952.22331.0743
H73.22834.33992.11453.28471.07432.22332.8287
H83.22834.33993.28472.11452.22331.07432.8287

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 107.182 C1 O4 C6 107.182
O2 C1 O3 125.904 O2 C1 O4 125.904
O3 C1 O4 108.193 O3 C5 C6 108.722
O3 C5 H7 117.402 O4 C6 C5 108.722
O4 C6 H8 117.402 C5 C6 H8 133.876
C6 C5 H7 133.876
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability