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

using model chemistry: MP2/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/6-31G**
 hartrees
Energy at 0K-340.252141
Energy at 298.15K 
HF Energy-339.335842
Nuclear repulsion energy228.208884
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 MP2/6-31G**
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 3411 3194 0.16      
2 A1 1936 1813 547.51      
3 A1 1683 1576 1.72      
4 A1 1216 1139 133.52      
5 A1 1142 1070 27.99      
6 A1 899 842 36.43      
7 A1 737 690 1.54      
8 A2 773 724 0.00      
9 A2 556 520 0.00      
10 B1 765 717 0.25      
11 B1 706 662 82.34      
12 B1 243 228 1.40      
13 B2 3386 3171 8.47      
14 B2 1397 1308 23.82      
15 B2 1120 1049 63.73      
16 B2 1069 1001 77.77      
17 B2 902 845 0.68      
18 B2 520 487 0.03      

Unscaled Zero Point Vibrational Energy (zpe) 11230.2 cm-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 10517.1 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 MP2/6-31G**
ABC
0.30971 0.13800 0.09546

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.787
O2 0.000 0.000 1.988
O3 0.000 1.114 -0.024
O4 0.000 -1.114 -0.024
C5 0.000 0.669 -1.335
C6 0.000 -0.669 -1.335
H7 0.000 1.410 -2.110
H8 0.000 -1.410 -2.110

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.20061.37791.37792.22442.22443.22213.2221
O21.20062.29952.29953.38883.38884.33374.3337
O31.37792.29952.22801.38422.21252.10723.2743
O41.37792.29952.22802.21251.38423.27432.1072
C52.22443.38881.38422.21251.33721.07292.2183
C62.22443.38882.21251.38421.33722.21831.0729
H73.22214.33372.10723.27431.07292.21832.8191
H83.22214.33373.27432.10722.21831.07292.8191

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 107.284 C1 O4 C6 107.284
O2 C1 O3 126.055 O2 C1 O4 126.055
O3 C1 O4 107.890 O3 C5 C6 108.771
O3 C5 H7 117.547 O4 C6 C5 108.771
O4 C6 H8 117.547 C5 C6 H8 133.682
C6 C5 H7 133.682
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability