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

using model chemistry: QCISD(T)/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD(T)/6-311G*
 hartrees
Energy at 0K-340.439336
Energy at 298.15K 
HF Energy-339.412741
Nuclear repulsion energy228.558534
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 QCISD(T)/6-311G*
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 3308 3185        
2 A1 1930 1859        
3 A1 1659 1598        
4 A1 1195 1150        
5 A1 1120 1078        
6 A1 892 858        
7 A1 737 710        
8 A2 748 721        
9 A2 550 530        
10 B1 773 744        
11 B1 692 666        
12 B1 230 222        
13 B2 3283 3161        
14 B2 1369 1318        
15 B2 1102 1061        
16 B2 1057 1017        
17 B2 900 866        
18 B2 527 508        

Unscaled Zero Point Vibrational Energy (zpe) 11035.6 cm-1
Scaled (by 0.9628) Zero Point Vibrational Energy (zpe) 10625.1 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 QCISD(T)/6-311G*
ABC
0.30875 0.13914 0.09591

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/6-311G*

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 1.975
O3 0.000 1.115 -0.019
O4 0.000 -1.115 -0.019
C5 0.000 0.670 -1.332
C6 0.000 -0.670 -1.332
H7 0.000 1.420 -2.110
H8 0.000 -1.420 -2.110

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.19011.37451.37452.22062.22063.22433.2243
O21.19012.28442.28443.37443.37444.32474.3247
O31.37452.28442.22981.38662.21602.11323.2858
O41.37452.28442.22982.21601.38663.28582.1132
C52.22063.37441.38662.21601.34011.08032.2298
C62.22063.37442.21601.38661.34012.22981.0803
H73.22434.32472.11323.28581.08032.22982.8393
H83.22434.32473.28582.11322.22981.08032.8393

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 107.078 C1 O4 C6 107.078
O2 C1 O3 125.791 O2 C1 O4 125.791
O3 C1 O4 108.417 O3 C5 C6 108.713
O3 C5 H7 117.346 O4 C6 C5 108.713
O4 C6 H8 117.346 C5 C6 H8 133.941
C6 C5 H7 133.941
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability