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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-340.384169
Energy at 298.15K 
HF Energy-339.413853
Nuclear repulsion energy229.176570
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 3357 3190 0.00      
2 A1 1934 1838 592.37      
3 A1 1656 1574 2.20      
4 A1 1212 1152 166.65      
5 A1 1133 1077 11.32      
6 A1 902 857 36.62      
7 A1 741 704 1.97      
8 A2 771 732 0.00      
9 A2 567 539 0.00      
10 B1 779 740 2.50      
11 B1 704 669 91.32      
12 B1 238 227 1.44      
13 B2 3332 3167 9.27      
14 B2 1382 1313 30.19      
15 B2 1120 1064 72.41      
16 B2 1053 1001 71.12      
17 B2 907 862 0.01      
18 B2 531 505 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 11159.4 cm-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 10604.8 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
0.31089 0.13967 0.09637

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 1.414 -2.105
H8 0.000 -1.414 -2.105

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.19041.37181.37182.21412.21413.21573.2157
O21.19042.28392.28393.36813.36814.31674.3167
O31.37182.28392.22111.37802.20702.10493.2728
O41.37182.28392.22112.20701.37803.27282.1049
C52.21413.36811.37802.20701.33791.07682.2233
C62.21413.36812.20701.37801.33792.22331.0768
H73.21574.31672.10493.27281.07682.22332.8279
H83.21574.31673.27282.10492.22331.07682.8279

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 107.255 C1 O4 C6 107.255
O2 C1 O3 125.945 O2 C1 O4 125.945
O3 C1 O4 108.110 O3 C5 C6 108.689
O3 C5 H7 117.535 O4 C6 C5 108.689
O4 C6 H8 117.535 C5 C6 H8 133.776
C6 C5 H7 133.776
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability