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

using model chemistry: MP3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP3/6-31G*
 hartrees
Energy at 0K-340.237685
Energy at 298.15K 
HF Energy-339.334593
Nuclear repulsion energy229.284856
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 MP3/6-31G*
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 3389 3181 0.18      
2 A1 2007 1884 652.04      
3 A1 1734 1628 1.11      
4 A1 1234 1159 160.55      
5 A1 1160 1088 24.25      
6 A1 939 881 27.19      
7 A1 759 712 3.84      
8 A2 784 736 0.00      
9 A2 558 524 0.00      
10 B1 793 744 6.53      
11 B1 721 677 88.22      
12 B1 240 226 1.66      
13 B2 3364 3158 8.48      
14 B2 1419 1331 40.87      
15 B2 1151 1080 135.31      
16 B2 1122 1053 7.02      
17 B2 923 866 2.64      
18 B2 538 505 0.15      

Unscaled Zero Point Vibrational Energy (zpe) 11417.4 cm-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 10716.4 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 MP3/6-31G*
ABC
0.31301 0.13941 0.09645

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.782
O2 0.000 0.000 1.973
O3 0.000 1.107 -0.018
O4 0.000 -1.107 -0.018
C5 0.000 0.665 -1.332
C6 0.000 -0.665 -1.332
H7 0.000 1.414 -2.105
H8 0.000 -1.414 -2.105

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.19061.36581.36582.21652.21653.21553.2155
O21.19062.27762.27763.37123.37124.31664.3166
O31.36582.27762.21401.38662.20652.11033.2736
O41.36582.27762.21402.20651.38663.27362.1103
C52.21653.37121.38662.20651.33071.07672.2189
C62.21653.37122.20651.38661.33072.21891.0767
H73.21554.31662.11033.27361.07672.21892.8288
H83.21554.31663.27362.11032.21891.07672.8288

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 107.280 C1 O4 C6 107.280
O2 C1 O3 125.853 O2 C1 O4 125.853
O3 C1 O4 108.294 O3 C5 C6 108.573
O3 C5 H7 117.344 O4 C6 C5 108.573
O4 C6 H8 117.344 C5 C6 H8 134.082
C6 C5 H7 134.082
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability