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

using model chemistry: MP2=FULL/6-31+G**

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=FULL/6-31+G**
 hartrees
Energy at 0K-340.296469
Energy at 298.15K 
HF Energy-339.344117
Nuclear repulsion energy228.136198
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=FULL/6-31+G**
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 3408 3200 0.52      
2 A1 1899 1783 663.54      
3 A1 1670 1569 3.27      
4 A1 1210 1137 149.17      
5 A1 1133 1064 35.20      
6 A1 893 838 41.84      
7 A1 734 690 1.99      
8 A2 771 724 0.00      
9 A2 548 515 0.00      
10 B1 757 711 0.21      
11 B1 704 661 100.37      
12 B1 235 221 1.24      
13 B2 3383 3177 12.17      
14 B2 1385 1301 24.10      
15 B2 1112 1045 62.90      
16 B2 1061 996 87.42      
17 B2 899 844 0.05      
18 B2 518 486 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 11159.5 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 10481.0 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=FULL/6-31+G**
ABC
0.30981 0.13782 0.09539

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.787
O2 0.000 0.000 1.989
O3 0.000 1.113 -0.024
O4 0.000 -1.113 -0.024
C5 0.000 0.669 -1.336
C6 0.000 -0.669 -1.336
H7 0.000 1.411 -2.111
H8 0.000 -1.411 -2.111

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.20201.37751.37752.22552.22553.22253.2225
O21.20202.30042.30043.39123.39124.33534.3353
O31.37752.30042.22701.38492.21302.10753.2747
O41.37752.30042.22702.21301.38493.27472.1075
C52.22553.39121.38492.21301.33791.07252.2191
C62.22553.39122.21301.38491.33792.21911.0725
H73.22254.33532.10753.27471.07252.21912.8210
H83.22254.33533.27472.10752.21911.07252.8210

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 107.343 C1 O4 C6 107.343
O2 C1 O3 126.065 O2 C1 O4 126.065
O3 C1 O4 107.869 O3 C5 C6 108.723
O3 C5 H7 117.535 O4 C6 C5 108.723
O4 C6 H8 117.535 C5 C6 H8 133.742
C6 C5 H7 133.742
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability