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All results from a given calculation for C2H3 (vinyl)

using model chemistry: CID/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at CID/Def2TZVPP
 hartrees
Energy at 0K-77.709476
Energy at 298.15K-77.711065
HF Energy-77.421968
Nuclear repulsion energy28.777505
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 CID/Def2TZVPP
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' 3331 3331 0.74      
2 A' 3269 3269 2.28      
3 A' 3172 3172 2.19      
4 A' 1808 1808 2.77      
5 A' 1456 1456 8.60      
6 A' 1112 1112 8.61      
7 A' 756 756 17.95      
8 A" 1047 1047 72.78      
9 A" 964 964 25.29      

Unscaled Zero Point Vibrational Energy (zpe) 8457.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8457.1 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 CID/Def2TZVPP
ABC
7.89897 1.12056 0.98134

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.049 0.711 0.000
C2 0.049 -0.578 0.000
H3 -0.680 1.498 0.000
H4 -0.877 -1.139 0.000
H5 0.964 -1.151 0.000

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5
C11.28901.07342.06902.0737
C21.28902.20071.08321.0787
H31.07342.20072.64443.1172
H42.06901.08322.64441.8413
H52.07371.07873.11721.8413

picture of vinyl state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H4 121.183 C1 C2 H5 122.031
C2 C1 H3 137.168 H4 C2 H5 116.786
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability