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

using model chemistry: MP4/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP4/aug-cc-pVDZ
 hartrees
Energy at 0K-340.418545
Energy at 298.15K 
HF Energy-339.376944
Nuclear repulsion energy226.182901
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 MP4/6-31G*
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 3339 3262        
2 A1 1900 1856        
3 A1 1666 1627        
4 A1 1196 1169        
5 A1 1122 1096        
6 A1 875 855        
7 A1 727 710        
8 A2 733 716        
9 A2 542 530        
10 B1 748 731        
11 B1 685 669        
12 B1 237 231        
13 B2 3315 3238        
14 B2 1371 1339        
15 B2 1099 1073        
16 B2 1047 1023        
17 B2 891 871        
18 B2 510 499        

Unscaled Zero Point Vibrational Energy (zpe) 11001.3 cm-1
Scaled (by 0.9769) Zero Point Vibrational Energy (zpe) 10747.1 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 MP4/aug-cc-pVDZ
ABC
0.30313 0.13598 0.09387

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.793
O2 0.000 0.000 2.000
O3 0.000 1.126 -0.021
O4 0.000 -1.126 -0.021
C5 0.000 0.676 -1.346
C6 0.000 -0.676 -1.346
H7 0.000 1.426 -2.133
H8 0.000 -1.426 -2.133

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.20691.38941.38942.24322.24323.25453.2545
O21.20692.31342.31343.41353.41354.37144.3714
O31.38942.31342.25191.39932.23642.13263.3120
O41.38942.31342.25192.23641.39933.31202.1326
C52.24323.41351.39932.23641.35151.08682.2439
C62.24323.41352.23641.39931.35152.24391.0868
H73.25454.37142.13263.31201.08682.24392.8517
H83.25454.37143.31202.13262.24391.08682.8517

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 107.103 C1 O4 C6 107.103
O2 C1 O3 125.869 O2 C1 O4 125.869
O3 C1 O4 108.262 O3 C5 C6 108.766
O3 C5 H7 117.589 O4 C6 C5 108.766
O4 C6 H8 117.589 C5 C6 H8 133.645
C6 C5 H7 133.645
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability