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

using model chemistry: QCISD(T)=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 QCISD(T)=FULL/6-31G*
 hartrees
Energy at 0K-340.311437
Energy at 298.15K 
HF Energy-339.331419
Nuclear repulsion energy227.914655
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 QCISD(T)=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 3336 3336        
2 A1 1940 1940        
3 A1 1685 1685        
4 A1 1203 1203        
5 A1 1129 1129        
6 A1 894 894        
7 A1 737 737        
8 A2 746 746        
9 A2 543 543        
10 B1 765 765        
11 B1 697 697        
12 B1 237 237        
13 B2 3311 3311        
14 B2 1381 1381        
15 B2 1105 1105        
16 B2 1076 1076        
17 B2 899 899        
18 B2 519 519        

Unscaled Zero Point Vibrational Energy (zpe) 11101.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11101.4 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 QCISD(T)=FULL/6-31G*
ABC
0.30866 0.13784 0.09529

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

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 1.986
O3 0.000 1.116 -0.021
O4 0.000 -1.116 -0.021
C5 0.000 0.669 -1.338
C6 0.000 -0.669 -1.338
H7 0.000 1.420 -2.114
H8 0.000 -1.420 -2.114

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.19881.37751.37752.22782.22783.23023.2302
O21.19882.29602.29603.39043.39044.33914.3391
O31.37752.29602.23141.39092.21792.11543.2883
O41.37752.29602.23142.21791.39093.28832.1154
C52.22783.39041.39092.21791.33741.08042.2284
C62.22783.39042.21791.39091.33742.22841.0804
H73.23024.33912.11543.28831.08042.22842.8403
H83.23024.33913.28832.11542.22841.08042.8403

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 125.910 O2 C1 O4 125.910
O3 C1 O4 108.181 O3 C5 C6 108.745
O3 C5 H7 117.186 O4 C6 C5 108.745
O4 C6 H8 117.186 C5 C6 H8 134.069
C6 C5 H7 134.069
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability