return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for C2H3 (vinyl)

using model chemistry: QCISD/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-77.666958
Energy at 298.15K-77.668470
HF Energy-77.398146
Nuclear repulsion energy28.041809
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/cc-pVDZ
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' 3260 3128 1.33      
2 A' 3216 3085 4.45      
3 A' 3108 2981 3.63      
4 A' 1646 1579 1.13      
5 A' 1392 1336 5.93      
6 A' 1082 1038 8.95      
7 A' 739 709 16.67      
8 A" 919 881 67.49      
9 A" 814 781 4.59      

Unscaled Zero Point Vibrational Energy (zpe) 8087.7 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 7759.3 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 QCISD/cc-pVDZ
ABC
7.52548 1.06088 0.92980

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.051 0.734 0.000
C2 0.051 -0.596 0.000
H3 -0.711 1.519 0.000
H4 -0.891 -1.171 0.000
H5 0.984 -1.176 0.000

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5
C11.32951.09482.12472.1251
C21.32952.24821.10361.0984
H31.09482.24822.69563.1838
H42.12471.10362.69561.8749
H52.12511.09843.18381.8749

picture of vinyl state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H4 121.392 C1 C2 H5 121.866
C2 C1 H3 135.825 H4 C2 H5 116.742
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability