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: MP2/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/6-31G(2df,p)
 hartrees
Energy at 0K-340.458741
Energy at 298.15K 
HF Energy-339.369642
Nuclear repulsion energy229.562622
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 MP2/6-31G(2df,p)
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 3378 3190 0.73      
2 A1 1943 1835 554.01      
3 A1 1662 1570 2.14      
4 A1 1213 1146 143.48      
5 A1 1133 1070 15.60      
6 A1 907 856 33.56      
7 A1 743 701 1.90      
8 A2 792 748 0.00      
9 A2 579 547 0.00      
10 B1 794 750 3.46      
11 B1 724 684 72.19      
12 B1 245 232 0.98      
13 B2 3351 3165 12.12      
14 B2 1379 1302 23.85      
15 B2 1117 1055 59.68      
16 B2 1067 1007 62.40      
17 B2 906 855 0.87      
18 B2 529 499 0.03      

Unscaled Zero Point Vibrational Energy (zpe) 11230.7 cm-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 10607.4 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 MP2/6-31G(2df,p)
ABC
0.31201 0.14013 0.09670

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.781
O2 0.000 0.000 1.971
O3 0.000 1.109 -0.022
O4 0.000 -1.109 -0.022
C5 0.000 0.667 -1.325
C6 0.000 -0.667 -1.325
H7 0.000 1.410 -2.101
H8 0.000 -1.410 -2.101

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.19021.36891.36892.20892.20893.20793.2079
O21.19022.28042.28043.36283.36284.30894.3089
O31.36892.28042.21821.37642.20302.10093.2660
O41.36892.28042.21822.20301.37643.26602.1009
C52.20893.36281.37642.20301.33391.07402.2167
C62.20893.36282.20301.37641.33392.21671.0740
H73.20794.30892.10093.26601.07402.21672.8191
H83.20794.30893.26602.10092.21671.07402.8191

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 107.146 C1 O4 C6 107.146
O2 C1 O3 125.884 O2 C1 O4 125.884
O3 C1 O4 108.232 O3 C5 C6 108.737
O3 C5 H7 117.515 O4 C6 C5 108.737
O4 C6 H8 117.515 C5 C6 H8 133.747
C6 C5 H7 133.747
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability