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

using model chemistry: MP2/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/6-311G**
 hartrees
Energy at 0K-340.398951
Energy at 298.15K 
HF Energy-339.418361
Nuclear repulsion energy229.196726
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 MP2/6-311G**
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 3360 3193 0.05      
2 A1 1935 1839 593.31      
3 A1 1651 1569 3.27      
4 A1 1211 1151 164.77      
5 A1 1128 1071 9.32      
6 A1 901 856 38.14      
7 A1 740 703 2.09      
8 A2 792 753 0.00      
9 A2 566 538 0.00      
10 B1 779 740 1.54      
11 B1 712 677 84.99      
12 B1 238 226 1.28      
13 B2 3335 3168 10.03      
14 B2 1375 1307 33.26      
15 B2 1119 1063 65.83      
16 B2 1052 999 72.60      
17 B2 905 860 0.01      
18 B2 531 505 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 11164.9 cm-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 10608.9 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 MP2/6-311G**
ABC
0.31092 0.13969 0.09639

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.783
O2 0.000 0.000 1.974
O3 0.000 1.111 -0.022
O4 0.000 -1.111 -0.022
C5 0.000 0.669 -1.327
C6 0.000 -0.669 -1.327
H7 0.000 1.411 -2.106
H8 0.000 -1.411 -2.106

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.19021.37201.37202.21382.21383.21573.2157
O21.19022.28392.28393.36763.36764.31694.3169
O31.37202.28392.22131.37752.20682.10573.2715
O41.37202.28392.22132.20681.37753.27152.1057
C52.21383.36761.37752.20681.33821.07602.2213
C62.21383.36762.20681.37751.33822.22131.0760
H73.21574.31692.10573.27151.07602.22132.8221
H83.21574.31693.27152.10572.22131.07602.8221

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 107.254 C1 O4 C6 107.254
O2 C1 O3 125.950 O2 C1 O4 125.950
O3 C1 O4 108.100 O3 C5 C6 108.696
O3 C5 H7 117.709 O4 C6 C5 108.696
O4 C6 H8 117.709 C5 C6 H8 133.595
C6 C5 H7 133.595
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability