return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: CCD/daug-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 CCD/daug-cc-pVTZ
 hartrees
Energy at 0K-340.632649
Energy at 298.15K 
HF Energy-339.470812
Nuclear repulsion energy230.461017
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 CCD/daug-cc-pVTZ
Rotational Constants (cm-1) from geometry optimized at CCD/daug-cc-pVTZ
ABC
0.31613 0.14090 0.09746

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.779
O2 0.000 0.000 1.961
O3 0.000 1.102 -0.016
O4 0.000 -1.102 -0.016
C5 0.000 0.663 -1.325
C6 0.000 -0.663 -1.325
H7 0.000 1.402 -2.101
H8 0.000 -1.402 -2.101

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.18261.35861.35862.20552.20553.20303.2030
O21.18262.26382.26383.35243.35244.29754.2975
O31.35862.26382.20331.38022.19652.10623.2582
O41.35862.26382.20332.19651.38023.25822.1062
C52.20553.35241.38022.19651.32511.07222.2060
C62.20553.35242.19651.38021.32512.20601.0722
H73.20304.29752.10623.25821.07222.20602.8047
H83.20304.29753.25822.10622.20601.07222.8047

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 107.268 C1 O4 C6 107.268
O2 C1 O3 125.818 O2 C1 O4 125.818
O3 C1 O4 108.365 O3 C5 C6 108.550
O3 C5 H7 117.820 O4 C6 C5 108.550
O4 C6 H8 117.820 C5 C6 H8 133.630
C6 C5 H7 133.630
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability