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

using model chemistry: MP2=FULL/cc-pVQZ

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=FULL/cc-pVQZ
 hartrees
Energy at 0K-340.895615
Energy at 298.15K 
HF Energy-339.489648
Nuclear repulsion energy230.419185
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=FULL/cc-pVQZ
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 3371 3227 0.83      
2 A1 1918 1836 648.56      
3 A1 1665 1594 3.97      
4 A1 1211 1159 162.57      
5 A1 1133 1084 16.88      
6 A1 906 868 40.21      
7 A1 745 713 2.22      
8 A2 837 801 0.00      
9 A2 589 563 0.00      
10 B1 791 757 1.58      
11 B1 726 695 81.03      
12 B1 245 235 0.74      
13 B2 3346 3203 12.60      
14 B2 1378 1319 24.61      
15 B2 1118 1070 68.03      
16 B2 1065 1019 65.37      
17 B2 906 867 0.33      
18 B2 532 510 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 11241.3 cm-1
Scaled (by 0.9571) Zero Point Vibrational Energy (zpe) 10759.1 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 MP2=FULL/cc-pVQZ
ABC
0.31562 0.14080 0.09736

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pVQZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.780
O2 0.000 0.000 1.966
O3 0.000 1.103 -0.022
O4 0.000 -1.103 -0.022
C5 0.000 0.663 -1.322
C6 0.000 -0.663 -1.322
H7 0.000 1.398 -2.098
H8 0.000 -1.398 -2.098

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.18611.36361.36362.20372.20373.19943.1994
O21.18612.27352.27353.35393.35394.29774.2977
O31.36362.27352.20581.37192.19292.09693.2501
O41.36362.27352.20582.19291.37193.25012.0969
C52.20373.35391.37192.19291.32671.06872.2025
C62.20373.35392.19291.37191.32672.20251.0687
H73.19944.29772.09693.25011.06872.20252.7956
H83.19944.29773.25012.09692.20251.06872.7956

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 107.333 C1 O4 C6 107.333
O2 C1 O3 126.019 O2 C1 O4 126.019
O3 C1 O4 107.962 O3 C5 C6 108.686
O3 C5 H7 117.906 O4 C6 C5 108.686
O4 C6 H8 117.906 C5 C6 H8 133.408
C6 C5 H7 133.408
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability