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

using model chemistry: CCSD(T)/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 CCSD(T)/6-31+G**
 hartrees
Energy at 0K-340.323213
Energy at 298.15K 
HF Energy-339.343128
Nuclear repulsion energy227.587976
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 CCSD(T)/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 3374 3238        
2 A1 1901 1824        
3 A1 1676 1608        
4 A1 1199 1150        
5 A1 1121 1076        
6 A1 889 853        
7 A1 733 703        
8 A2 744 714        
9 A2 528 506        
10 B1 748 718        
11 B1 687 660        
12 B1 224 215        
13 B2 3350 3214        
14 B2 1379 1323        
15 B2 1099 1054        
16 B2 1070 1027        
17 B2 894 858        
18 B2 516 495        

Unscaled Zero Point Vibrational Energy (zpe) 11065.5 cm-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 10618.4 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 CCSD(T)/6-31+G**
ABC
0.30781 0.13741 0.09500

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.788
O2 0.000 0.000 1.989
O3 0.000 1.117 -0.020
O4 0.000 -1.117 -0.020
C5 0.000 0.670 -1.340
C6 0.000 -0.670 -1.340
H7 0.000 1.416 -2.115
H8 0.000 -1.416 -2.115

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.20151.37901.37902.23122.23123.22953.2295
O21.20152.29932.29933.39643.39644.34154.3415
O31.37902.29932.23491.39382.22232.11583.2870
O41.37902.29932.23492.22231.39383.28702.1158
C52.23123.39641.39382.22231.34041.07502.2251
C62.23123.39642.22231.39381.34042.22511.0750
H73.22954.34152.11583.28701.07502.22512.8314
H83.22954.34153.28702.11582.22511.07502.8314

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 107.153 C1 O4 C6 107.153
O2 C1 O3 125.869 O2 C1 O4 125.869
O3 C1 O4 108.261 O3 C5 C6 108.716
O3 C5 H7 117.382 O4 C6 C5 108.716
O4 C6 H8 117.382 C5 C6 H8 133.902
C6 C5 H7 133.902
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability