return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP4/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-340.683860
Energy at 298.15K 
HF Energy-339.460823
Nuclear repulsion energy228.423023
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/cc-pVTZ
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 3328 3226        
2 A1 1882 1824        
3 A1 1645 1595        
4 A1 1188 1151        
5 A1 1113 1078        
6 A1 874 847        
7 A1 729 707        
8 A2 806 781        
9 A2 572 555        
10 B1 769 745        
11 B1 708 687        
12 B1 238 230        
13 B2 3303 3201        
14 B2 1363 1321        
15 B2 1094 1061        
16 B2 1034 1002        
17 B2 889 861        
18 B2 520 504        

Unscaled Zero Point Vibrational Energy (zpe) 11026.6 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 10687.0 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/cc-pVTZ
ABC
0.30898 0.13872 0.09574

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.785
O2 0.000 0.000 1.980
O3 0.000 1.116 -0.021
O4 0.000 -1.116 -0.021
C5 0.000 0.668 -1.332
C6 0.000 -0.668 -1.332
H7 0.000 1.407 -2.112
H8 0.000 -1.407 -2.112

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.19511.37721.37722.22032.22033.22053.2205
O21.19512.29182.29183.37923.37924.32724.3272
O31.37722.29182.23261.38542.21412.11063.2765
O41.37722.29182.23262.21411.38543.27652.1106
C52.22033.37921.38542.21411.33601.07402.2163
C62.22033.37922.21411.38541.33602.21631.0740
H73.22054.32722.11063.27651.07402.21632.8133
H83.22054.32723.27652.11062.21631.07402.8133

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 106.970 C1 O4 C6 106.970
O2 C1 O3 125.848 O2 C1 O4 125.848
O3 C1 O4 108.303 O3 C5 C6 108.879
O3 C5 H7 117.668 O4 C6 C5 108.879
O4 C6 H8 117.668 C5 C6 H8 133.453
C6 C5 H7 133.453
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability