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

using model chemistry: CCD/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 CCD/6-31+G**
 hartrees
Energy at 0K-340.274769
Energy at 298.15K 
HF Energy-339.346271
Nuclear repulsion energy228.892656
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 CCD/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 3404 3208 0.18      
2 A1 1959 1846 748.10      
3 A1 1724 1625 3.21      
4 A1 1225 1155 166.63      
5 A1 1148 1082 37.18      
6 A1 925 872 34.42      
7 A1 751 708 4.23      
8 A2 796 750 0.00      
9 A2 548 517 0.00      
10 B1 781 736 2.29      
11 B1 721 679 100.57      
12 B1 230 216 1.38      
13 B2 3379 3184 9.79      
14 B2 1409 1328 39.94      
15 B2 1137 1071 144.22      
16 B2 1115 1051 4.47      
17 B2 915 862 1.17      
18 B2 533 503 0.06      

Unscaled Zero Point Vibrational Energy (zpe) 11350.5 cm-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 10695.6 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 CCD/6-31+G**
ABC
0.31215 0.13883 0.09609

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.784
O2 0.000 0.000 1.978
O3 0.000 1.109 -0.018
O4 0.000 -1.109 -0.018
C5 0.000 0.666 -1.334
C6 0.000 -0.666 -1.334
H7 0.000 1.410 -2.108
H8 0.000 -1.410 -2.108

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.19411.36851.36852.22042.22043.21693.2169
O21.19412.28332.28333.37853.37854.32204.3220
O31.36852.28332.21801.38872.21002.11123.2729
O41.36852.28332.21802.21001.38873.27292.1112
C52.22043.37851.38872.21001.33261.07302.2157
C62.22043.37852.21001.38871.33262.21571.0730
H73.21694.32202.11123.27291.07302.21572.8200
H83.21694.32203.27292.11122.21571.07302.8200

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 107.279 C1 O4 C6 107.279
O2 C1 O3 125.868 O2 C1 O4 125.868
O3 C1 O4 108.264 O3 C5 C6 108.589
O3 C5 H7 117.535 O4 C6 C5 108.589
O4 C6 H8 117.535 C5 C6 H8 133.876
C6 C5 H7 133.876
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability