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All results from a given calculation for C2H3 (vinyl)

using model chemistry: QCISD(T)/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at QCISD(T)/6-311G*
 hartrees
Energy at 0K-77.678718
Energy at 298.15K-77.680215
HF Energy-77.405286
Nuclear repulsion energy28.196921
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)/6-311G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3222 3102        
2 A' 3161 3044        
3 A' 3055 2942        
4 A' 1625 1564        
5 A' 1403 1351        
6 A' 1081 1040        
7 A' 742 714        
8 A" 903 870        
9 A" 792 763        

Unscaled Zero Point Vibrational Energy (zpe) 7992.1 cm-1
Scaled (by 0.9628) Zero Point Vibrational Energy (zpe) 7694.8 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 QCISD(T)/6-311G*
ABC
7.66402 1.07039 0.93921

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.051 0.731 0.000
C2 0.051 -0.593 0.000
H3 -0.704 1.512 0.000
H4 -0.882 -1.169 0.000
H5 0.976 -1.171 0.000

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5
C11.32331.08592.11622.1146
C21.32332.23541.09671.0911
H31.08592.23542.68623.1649
H42.11621.09672.68621.8585
H52.11461.09113.16491.8585

picture of vinyl state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H4 121.685 C1 C2 H5 121.996
C2 C1 H3 135.985 H4 C2 H5 116.319
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability