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

using model chemistry: MP2/CEP-121G*

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-121G*
 hartrees
Energy at 0K-65.619892
Energy at 298.15K 
HF Energy-64.700334
Nuclear repulsion energy118.463881
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-121G*
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 3349 3191 0.00      
2 A1 1869 1781 633.12      
3 A1 1630 1553 2.52      
4 A1 1199 1143 158.11      
5 A1 1116 1063 23.46      
6 A1 883 841 36.82      
7 A1 724 690 2.07      
8 A2 717 683 0.00      
9 A2 536 511 0.00      
10 B1 746 711 0.10      
11 B1 689 657 100.18      
12 B1 234 223 1.24      
13 B2 3326 3169 9.84      
14 B2 1364 1300 28.87      
15 B2 1104 1052 62.14      
16 B2 1054 1005 84.84      
17 B2 891 848 0.20      
18 B2 512 488 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 10972.2 cm-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 10454.3 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 MP2/CEP-121G*
ABC
0.30491 0.13670 0.09439

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.789
O2 0.000 0.000 1.996
O3 0.000 1.123 -0.023
O4 0.000 -1.123 -0.023
C5 0.000 0.674 -1.342
C6 0.000 -0.674 -1.342
H7 0.000 1.424 -2.118
H8 0.000 -1.424 -2.118

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.20761.38511.38512.23512.23513.23673.2367
O21.20762.31012.31013.40613.40614.35364.3536
O31.38512.31012.24501.39402.22882.11663.2978
O41.38512.31012.24502.22881.39403.29782.1166
C52.23513.40611.39402.22881.34721.07922.2366
C62.23513.40612.22881.39401.34722.23661.0792
H73.23674.35362.11663.29781.07922.23662.8487
H83.23674.35363.29782.11662.23661.07922.8487

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 107.078 C1 O4 C6 107.078
O2 C1 O3 125.864 O2 C1 O4 125.864
O3 C1 O4 108.272 O3 C5 C6 108.786
O3 C5 H7 117.135 O4 C6 C5 108.786
O4 C6 H8 117.135 C5 C6 H8 134.079
C6 C5 H7 134.079
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability