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

using model chemistry: MP4=FULL/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 MP4=FULL/6-31G*
 hartrees
Energy at 0K-340.317046
Energy at 298.15K 
HF Energy-339.330095
Nuclear repulsion energy227.504281
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 MP4=FULL/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 3340 3211        
2 A1 1906 1833        
3 A1 1669 1605        
4 A1 1199 1153        
5 A1 1124 1081        
6 A1 878 844        
7 A1 729 701        
8 A2 741 712        
9 A2 546 525        
10 B1 754 725        
11 B1 692 665        
12 B1 239 229        
13 B2 3315 3188        
14 B2 1373 1320        
15 B2 1101 1059        
16 B2 1051 1010        
17 B2 894 859        
18 B2 512 492        

Unscaled Zero Point Vibrational Energy (zpe) 11030.4 cm-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 10606.9 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 MP4=FULL/6-31G*
ABC
0.30754 0.13727 0.09491

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/6-31G*

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 1.992
O3 0.000 1.118 -0.023
O4 0.000 -1.118 -0.023
C5 0.000 0.670 -1.339
C6 0.000 -0.670 -1.339
H7 0.000 1.421 -2.115
H8 0.000 -1.421 -2.115

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.20351.38181.38182.23042.23043.23303.2330
O21.20352.30482.30483.39773.39774.34644.3464
O31.38182.30482.23611.38992.21952.11403.2897
O41.38182.30482.23612.21951.38993.28972.1140
C52.23043.39771.38992.21951.33911.08042.2298
C62.23043.39772.21951.38991.33912.22981.0804
H73.23304.34642.11403.28971.08042.22982.8412
H83.23304.34643.28972.11402.22981.08042.8412

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 107.164 C1 O4 C6 107.164
O2 C1 O3 125.989 O2 C1 O4 125.989
O3 C1 O4 108.022 O3 C5 C6 108.825
O3 C5 H7 117.132 O4 C6 C5 108.825
O4 C6 H8 117.132 C5 C6 H8 134.043
C6 C5 H7 134.043
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability