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All results from a given calculation for C2H3 (vinyl)

using model chemistry: CCSD/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at CCSD/6-31G*
 hartrees
Energy at 0K-77.640317
Energy at 298.15K-77.641841
HF Energy-77.389788
Nuclear repulsion energy28.263192
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/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 A' 3278 3096        
2 A' 3215 3036        
3 A' 3116 2942        
4 A' 1670 1577        
5 A' 1435 1355        
6 A' 1104 1042        
7 A' 762 720        
8 A" 935 883        
9 A" 830 784        

Unscaled Zero Point Vibrational Energy (zpe) 8172.5 cm-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 7717.3 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/6-31G*
ABC
7.71647 1.07524 0.94373

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.050 0.729 0.000
C2 0.050 -0.591 0.000
H3 -0.701 1.510 0.000
H4 -0.879 -1.169 0.000
H5 0.974 -1.169 0.000

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5
C11.31931.08432.11312.1102
C21.31932.23131.09461.0895
H31.08432.23132.68553.1596
H42.11311.09462.68551.8527
H52.11021.08953.15961.8527

picture of vinyl state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H4 121.908 C1 C2 H5 122.047
C2 C1 H3 136.135 H4 C2 H5 116.044
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability