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

using model chemistry: CISD/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CISD/cc-pVTZ
 hartrees
Energy at 0K-340.412186
Energy at 298.15K 
HF Energy-339.467644
Nuclear repulsion energy232.668530
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 CISD/cc-pVTZ
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 3461 3218 0.45      
2 A1 2042 1899 793.70      
3 A1 1797 1671 4.56      
4 A1 1281 1191 197.36      
5 A1 1199 1115 18.93      
6 A1 984 915 27.19      
7 A1 788 732 4.91      
8 A2 934 868 0.00      
9 A2 612 569 0.00      
10 B1 864 803 5.96      
11 B1 799 743 94.15      
12 B1 248 231 0.74      
13 B2 3433 3192 13.67      
14 B2 1470 1367 51.64      
15 B2 1196 1112 131.67      
16 B2 1149 1068 2.30      
17 B2 957 890 3.05      
18 B2 568 528 0.03      

Unscaled Zero Point Vibrational Energy (zpe) 11889.8 cm-1
Scaled (by 0.9298) Zero Point Vibrational Energy (zpe) 11055.1 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 CISD/cc-pVTZ
ABC
0.32331 0.14331 0.09930

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.772
O2 0.000 0.000 1.945
O3 0.000 1.089 -0.016
O4 0.000 -1.089 -0.016
C5 0.000 0.656 -1.314
C6 0.000 -0.656 -1.314
H7 0.000 1.387 -2.086
H8 0.000 -1.387 -2.086

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.17251.34441.34442.18642.18643.17663.1766
O21.17252.24292.24293.32353.32354.26224.2622
O31.34442.24292.17811.36792.17432.09083.2271
O41.34442.24292.17812.17431.36793.22712.0908
C52.18643.32351.36792.17431.31141.06342.1838
C62.18643.32352.17431.36791.31142.18381.0634
H73.17664.26222.09083.22711.06342.18382.7742
H83.17664.26223.22712.09082.18381.06342.7742

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 107.427 C1 O4 C6 107.427
O2 C1 O3 125.896 O2 C1 O4 125.896
O3 C1 O4 108.208 O3 C5 C6 108.469
O3 C5 H7 118.078 O4 C6 C5 108.469
O4 C6 H8 118.078 C5 C6 H8 133.452
C6 C5 H7 133.452
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability