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

using model chemistry: MP2/CEP-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/CEP-31G
 hartrees
Energy at 0K-65.054911
Energy at 298.15K 
HF Energy-64.482812
Nuclear repulsion energy114.216956
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/CEP-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 3344 3231 0.85      
2 A1 1713 1655 499.54      
3 A1 1565 1512 0.19      
4 A1 1138 1100 81.50      
5 A1 1014 980 91.86      
6 A1 766 740 55.59      
7 A1 674 652 0.47      
8 A2 732 707 0.00      
9 A2 515 498 0.00      
10 B1 709 685 58.70      
11 B1 649 627 70.56      
12 B1 226 218 4.19      
13 B2 3306 3195 5.07      
14 B2 1285 1241 5.12      
15 B2 1002 968 38.20      
16 B2 905 874 98.89      
17 B2 812 785 29.99      
18 B2 465 450 0.14      

Unscaled Zero Point Vibrational Energy (zpe) 10408.4 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 10057.6 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/CEP-31G
ABC
0.28432 0.12628 0.08744

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.833
O2 0.000 0.000 2.075
O3 0.000 1.166 -0.029
O4 0.000 -1.166 -0.029
C5 0.000 0.694 -1.399
C6 0.000 -0.694 -1.399
H7 0.000 1.454 -2.176
H8 0.000 -1.454 -2.176

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.24231.44951.44952.33672.33673.34203.3420
O21.24232.40512.40513.54233.54234.49324.4932
O31.44952.40512.33161.44902.30972.16703.3878
O41.44952.40512.33162.30971.44903.38782.1670
C52.33673.54231.44902.30971.38761.08772.2845
C62.33673.54232.30971.44901.38762.28451.0877
H73.34204.49322.16703.38781.08772.28452.9085
H83.34204.49323.38782.16702.28451.08772.9085

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 107.449 C1 O4 C6 107.449
O2 C1 O3 126.460 O2 C1 O4 126.460
O3 C1 O4 107.080 O3 C5 C6 109.011
O3 C5 H7 116.631 O4 C6 C5 109.011
O4 C6 H8 116.631 C5 C6 H8 134.358
C6 C5 H7 134.358
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability