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

using model chemistry: CCSD/6-31G**

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/6-31G**
 hartrees
Energy at 0K-340.268236
Energy at 298.15K 
HF Energy-339.337554
Nuclear repulsion energy228.741082
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/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 3401 3172 0.01      
2 A1 1975 1842 609.29      
3 A1 1730 1613 1.96      
4 A1 1224 1142 139.01      
5 A1 1151 1073 35.65      
6 A1 921 859 30.08      
7 A1 749 699 3.11      
8 A2 796 742 0.00      
9 A2 554 516 0.00      
10 B1 786 733 3.83      
11 B1 723 675 82.64      
12 B1 236 220 1.50      
13 B2 3375 3148 6.77      
14 B2 1412 1317 36.19      
15 B2 1133 1056 137.23      
16 B2 1106 1031 0.03      
17 B2 913 851 2.02      
18 B2 531 495 0.10      

Unscaled Zero Point Vibrational Energy (zpe) 11357.2 cm-1
Scaled (by 0.9326) Zero Point Vibrational Energy (zpe) 10591.7 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/6-31G**
ABC
0.31135 0.13873 0.09597

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

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 1.979
O3 0.000 1.111 -0.019
O4 0.000 -1.111 -0.019
C5 0.000 0.666 -1.334
C6 0.000 -0.666 -1.334
H7 0.000 1.409 -2.109
H8 0.000 -1.409 -2.109

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.19431.37111.37112.22102.22103.21773.2177
O21.19432.28592.28593.37943.37944.32324.3232
O31.37112.28592.22221.38862.21112.11063.2736
O41.37112.28592.22222.21111.38863.27362.1106
C52.22103.37941.38862.21111.33221.07292.2148
C62.22103.37942.21111.38861.33222.21481.0729
H73.21774.32322.11063.27361.07292.21482.8179
H83.21774.32323.27362.11062.21481.07292.8179

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 107.178 C1 O4 C6 107.178
O2 C1 O3 125.868 O2 C1 O4 125.868
O3 C1 O4 108.264 O3 C5 C6 108.690
O3 C5 H7 117.491 O4 C6 C5 108.690
O4 C6 H8 117.491 C5 C6 H8 133.819
C6 C5 H7 133.819
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability