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

using model chemistry: MP3=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 MP3=FULL/6-31G*
 hartrees
Energy at 0K-340.260472
Energy at 298.15K 
HF Energy-339.334980
Nuclear repulsion energy229.512085
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/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 3390 3181 0.18      
2 A1 2012 1888 654.02      
3 A1 1737 1630 1.13      
4 A1 1237 1161 162.50      
5 A1 1161 1090 22.65      
6 A1 941 883 27.06      
7 A1 761 714 3.80      
8 A2 791 742 0.00      
9 A2 562 527 0.00      
10 B1 799 750 7.78      
11 B1 727 682 86.89      
12 B1 242 227 1.65      
13 B2 3365 3158 8.48      
14 B2 1421 1333 41.02      
15 B2 1153 1082 133.39      
16 B2 1125 1055 8.85      
17 B2 925 868 2.69      
18 B2 540 507 0.15      

Unscaled Zero Point Vibrational Energy (zpe) 11444.9 cm-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 10738.7 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/6-31G*
ABC
0.31370 0.13967 0.09664

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.782
O2 0.000 0.000 1.971
O3 0.000 1.106 -0.018
O4 0.000 -1.106 -0.018
C5 0.000 0.665 -1.331
C6 0.000 -0.665 -1.331
H7 0.000 1.413 -2.104
H8 0.000 -1.413 -2.104

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.18961.36431.36432.21422.21423.21313.2131
O21.18962.27552.27553.36803.36804.31344.3134
O31.36432.27552.21141.38502.20412.10903.2708
O41.36432.27552.21142.20411.38503.27082.1090
C52.21423.36801.38502.20411.32941.07642.2173
C62.21423.36802.20411.38501.32942.21731.0764
H73.21314.31342.10903.27081.07642.21732.8265
H83.21314.31343.27082.10902.21731.07642.8265

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 107.292 C1 O4 C6 107.292
O2 C1 O3 125.859 O2 C1 O4 125.859
O3 C1 O4 108.282 O3 C5 C6 108.567
O3 C5 H7 117.373 O4 C6 C5 108.567
O4 C6 H8 117.373 C5 C6 H8 134.060
C6 C5 H7 134.060
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability