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

using model chemistry: CCSD(T)/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCSD(T)/6-31G(2df,p)
 hartrees
Energy at 0K-340.520118
Energy at 298.15K 
HF Energy-339.369334
Nuclear repulsion energy229.240940
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 CCSD(T)/6-31G(2df,p)
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 3351 3351        
2 A1 1949 1949        
3 A1 1673 1673        
4 A1 1204 1204        
5 A1 1126 1126        
6 A1 906 906        
7 A1 744 744        
8 A2 782 782        
9 A2 566 566        
10 B1 795 795        
11 B1 718 718        
12 B1 238 238        
13 B2 3324 3324        
14 B2 1377 1377        
15 B2 1108 1108        
16 B2 1074 1074        
17 B2 903 903        
18 B2 528 528        

Unscaled Zero Point Vibrational Energy (zpe) 11182.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11182.8 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 CCSD(T)/6-31G(2df,p)
ABC
0.31089 0.13991 0.09649

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.781
O2 0.000 0.000 1.970
O3 0.000 1.111 -0.018
O4 0.000 -1.111 -0.018
C5 0.000 0.667 -1.329
C6 0.000 -0.667 -1.329
H7 0.000 1.414 -2.103
H8 0.000 -1.414 -2.103

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.18861.36901.36902.21312.21313.21213.2121
O21.18862.27752.27753.36553.36554.31134.3113
O31.36902.27752.22271.38392.20942.10683.2745
O41.36902.27752.22272.20941.38393.27452.1068
C52.21313.36551.38392.20941.33451.07542.2202
C62.21313.36552.20941.38391.33452.22021.0754
H73.21214.31132.10683.27451.07542.22022.8271
H83.21214.31133.27452.10682.22021.07542.8271

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 107.009 C1 O4 C6 107.009
O2 C1 O3 125.725 O2 C1 O4 125.725
O3 C1 O4 108.550 O3 C5 C6 108.716
O3 C5 H7 117.339 O4 C6 C5 108.716
O4 C6 H8 117.339 C5 C6 H8 133.945
C6 C5 H7 133.945
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability