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

using model chemistry: CCD/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 CCD/6-31G
 hartrees
Energy at 0K-339.787348
Energy at 298.15K 
HF Energy-339.142006
Nuclear repulsion energy222.882758
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/6-31G
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 3340 3204 0.22      
2 A1 1861 1786 519.28      
3 A1 1656 1588 0.10      
4 A1 1175 1128 57.75      
5 A1 1054 1011 109.07      
6 A1 836 802 37.73      
7 A1 720 691 4.83      
8 A2 788 756 0.00      
9 A2 526 505 0.00      
10 B1 738 708 8.05      
11 B1 681 653 101.18      
12 B1 223 214 4.87      
13 B2 3311 3177 5.54      
14 B2 1337 1283 6.94      
15 B2 1031 989 54.37      
16 B2 1011 970 113.45      
17 B2 874 839 0.19      
18 B2 505 485 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 10834.1 cm-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 10395.3 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/6-31G
ABC
0.29799 0.13085 0.09092

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.819
O2 0.000 0.000 2.033
O3 0.000 1.140 -0.021
O4 0.000 -1.140 -0.021
C5 0.000 0.673 -1.378
C6 0.000 -0.673 -1.378
H7 0.000 1.428 -2.151
H8 0.000 -1.428 -2.151

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.21371.41641.41642.29772.29773.29553.2955
O21.21372.34932.34933.47643.47644.42084.4208
O31.41642.34932.28041.43482.26462.14933.3363
O41.41642.34932.28042.26461.43483.33632.1493
C52.29773.47641.43482.26461.34621.08052.2387
C62.29773.47642.26461.43481.34622.23871.0805
H73.29554.42082.14933.33631.08052.23872.8556
H83.29554.42083.33632.14932.23871.08052.8556

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 107.389 C1 O4 C6 107.389
O2 C1 O3 126.388 O2 C1 O4 126.388
O3 C1 O4 107.223 O3 C5 C6 108.999
O3 C5 H7 116.699 O4 C6 C5 108.999
O4 C6 H8 116.699 C5 C6 H8 134.302
C6 C5 H7 134.302
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability