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

using model chemistry: CCD/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-340.617058
Energy at 298.15K 
HF Energy-339.480226
Nuclear repulsion energy230.594830
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/Def2TZVPP
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3363 3363 0.31      
2 A1 1974 1974 726.68      
3 A1 1720 1720 4.39      
4 A1 1228 1228 178.45      
5 A1 1150 1150 23.91      
6 A1 935 935 33.75      
7 A1 760 760 4.38      
8 A2 852 852 0.00      
9 A2 582 582 0.00      
10 B1 815 815 5.41      
11 B1 743 743 83.04      
12 B1 238 238 0.81      
13 B2 3336 3336 10.42      
14 B2 1411 1411 40.73      
15 B2 1141 1141 133.18      
16 B2 1112 1112 0.11      
17 B2 921 921 1.62      
18 B2 546 546 0.03      

Unscaled Zero Point Vibrational Energy (zpe) 11413.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11413.1 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at CCD/Def2TZVPP
ABC
0.31612 0.14117 0.09759

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/Def2TZVPP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.778
O2 0.000 0.000 1.959
O3 0.000 1.102 -0.016
O4 0.000 -1.102 -0.016
C5 0.000 0.662 -1.324
C6 0.000 -0.662 -1.324
H7 0.000 1.401 -2.100
H8 0.000 -1.401 -2.100

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.18091.35861.35862.20382.20383.20083.2008
O21.18092.26222.26223.34913.34914.29384.2938
O31.35862.26222.20381.37922.19582.10463.2564
O41.35862.26222.20382.19581.37923.25642.1046
C52.20383.34911.37922.19581.32461.07132.2043
C62.20383.34912.19581.37921.32462.20431.0713
H73.20084.29382.10463.25641.07132.20432.8018
H83.20084.29383.25642.10462.20431.07132.8018

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 107.212 C1 O4 C6 107.212
O2 C1 O3 125.799 O2 C1 O4 125.799
O3 C1 O4 108.403 O3 C5 C6 108.586
O3 C5 H7 117.828 O4 C6 C5 108.586
O4 C6 H8 117.828 C5 C6 H8 133.585
C6 C5 H7 133.585
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability