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

using model chemistry: MP3=FULL/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP3=FULL/TZVP
 hartrees
Energy at 0K-340.532833
Energy at 298.15K 
HF Energy-339.450974
Nuclear repulsion energy230.581811
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 MP3=FULL/TZVP
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 3394 3169 0.20      
2 A1 1997 1864 748.32      
3 A1 1719 1605 3.31      
4 A1 1236 1154 177.14      
5 A1 1158 1081 28.50      
6 A1 941 879 35.15      
7 A1 769 718 5.20      
8 A2 762 711 0.00      
9 A2 539 503 0.00      
10 B1 786 734 6.40      
11 B1 712 665 87.23      
12 B1 223 208 1.14      
13 B2 3368 3145 10.91      
14 B2 1422 1327 44.31      
15 B2 1146 1070 144.46      
16 B2 1118 1044 0.88      
17 B2 927 865 0.79      
18 B2 550 514 0.05      

Unscaled Zero Point Vibrational Energy (zpe) 11383.1 cm-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 10628.4 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 MP3=FULL/TZVP
ABC
0.31577 0.14124 0.09759

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.779
O2 0.000 0.000 1.958
O3 0.000 1.102 -0.016
O4 0.000 -1.102 -0.016
C5 0.000 0.663 -1.324
C6 0.000 -0.663 -1.324
H7 0.000 1.403 -2.098
H8 0.000 -1.403 -2.098

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.17941.35931.35932.20472.20473.20023.2002
O21.17942.26142.26143.34833.34834.29154.2915
O31.35932.26142.20501.37962.19672.10293.2569
O41.35932.26142.20502.19671.37963.25692.1029
C52.20473.34831.37962.19671.32511.07072.2054
C62.20473.34832.19671.37961.32512.20541.0707
H73.20024.29152.10293.25691.07072.20542.8053
H83.20024.29153.25692.10292.20541.07072.8053

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 107.205 C1 O4 C6 107.205
O2 C1 O3 125.799 O2 C1 O4 125.799
O3 C1 O4 108.402 O3 C5 C6 108.594
O3 C5 H7 117.679 O4 C6 C5 108.594
O4 C6 H8 117.679 C5 C6 H8 133.727
C6 C5 H7 133.727
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability