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

using model chemistry: MP2/6-31+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 MP2/6-31+G**
 hartrees
Energy at 0K-340.271471
Energy at 298.15K 
HF Energy-339.343539
Nuclear repulsion energy227.886779
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 MP2/6-31+G**
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 3405 3203 0.51      
2 A1 1894 1782 661.15      
3 A1 1667 1568 3.27      
4 A1 1208 1136 147.79      
5 A1 1130 1063 36.52      
6 A1 891 838 42.01      
7 A1 733 689 2.02      
8 A2 764 718 0.00      
9 A2 544 512 0.00      
10 B1 751 707 0.64      
11 B1 697 655 99.97      
12 B1 233 219 1.25      
13 B2 3380 3180 12.11      
14 B2 1382 1300 24.25      
15 B2 1110 1044 64.20      
16 B2 1058 995 86.02      
17 B2 897 844 0.04      
18 B2 516 485 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 11129.4 cm-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 10468.3 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 MP2/6-31+G**
ABC
0.30905 0.13755 0.09518

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31+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 1.991
O3 0.000 1.115 -0.024
O4 0.000 -1.115 -0.024
C5 0.000 0.670 -1.337
C6 0.000 -0.670 -1.337
H7 0.000 1.412 -2.112
H8 0.000 -1.412 -2.112

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.20311.37911.37912.22792.22793.22563.2256
O21.20312.30272.30273.39473.39474.33944.3394
O31.37912.30272.22981.38662.21562.10953.2783
O41.37912.30272.22982.21561.38663.27832.1095
C52.22793.39471.38662.21561.33931.07352.2214
C62.22793.39472.21561.38661.33932.22141.0735
H73.22564.33942.10953.27831.07352.22142.8243
H83.22564.33943.27832.10952.22141.07352.8243

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 107.323 C1 O4 C6 107.323
O2 C1 O3 126.055 O2 C1 O4 126.055
O3 C1 O4 107.890 O3 C5 C6 108.732
O3 C5 H7 117.504 O4 C6 C5 108.732
O4 C6 H8 117.504 C5 C6 H8 133.764
C6 C5 H7 133.764
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability