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

using model chemistry: CISD/3-21G*

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/3-21G*
 hartrees
Energy at 0K-337.971639
Energy at 298.15K 
HF Energy-337.429977
Nuclear repulsion energy225.498949
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/3-21G*
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 3444 3218 0.88      
2 A1 1986 1856 530.36      
3 A1 1723 1610 0.08      
4 A1 1228 1147 60.40      
5 A1 1113 1040 105.97      
6 A1 882 824 28.23      
7 A1 756 706 4.79      
8 A2 927 866 0.00      
9 A2 575 538 0.00      
10 B1 822 768 16.91      
11 B1 764 714 109.24      
12 B1 236 220 4.02      
13 B2 3412 3188 8.95      
14 B2 1404 1312 7.74      
15 B2 1074 1004 111.10      
16 B2 1026 958 45.07      
17 B2 911 851 0.26      
18 B2 535 500 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 11408.2 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 10659.8 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/3-21G*
ABC
0.30600 0.13368 0.09303

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.814
O2 0.000 0.000 2.009
O3 0.000 1.127 -0.020
O4 0.000 -1.127 -0.020
C5 0.000 0.663 -1.363
C6 0.000 -0.663 -1.363
H7 0.000 1.399 -2.137
H8 0.000 -1.399 -2.137

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.19481.40161.40162.27582.27583.26593.2659
O21.19482.32042.32043.43653.43654.37564.3756
O31.40162.32042.25341.42152.23752.13493.2958
O41.40162.32042.25342.23751.42153.29582.1349
C52.27583.43651.42152.23751.32511.06822.2019
C62.27583.43652.23751.42151.32512.20191.0682
H73.26594.37562.13493.29581.06822.20192.7978
H83.26594.37563.29582.13492.20191.06822.7978

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 107.440 C1 O4 C6 107.440
O2 C1 O3 126.500 O2 C1 O4 126.500
O3 C1 O4 107.000 O3 C5 C6 109.060
O3 C5 H7 117.364 O4 C6 C5 109.060
O4 C6 H8 117.364 C5 C6 H8 133.576
C6 C5 H7 133.576
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability