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All results from a given calculation for C2H3 (vinyl)

using model chemistry: MP3/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 MP3/Def2TZVPP
 hartrees
Energy at 0K-77.730608
Energy at 298.15K-77.732190
HF Energy-77.421649
Nuclear repulsion energy28.795426
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 MP3/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' 3305 3305 0.93      
2 A' 3241 3241 1.76      
3 A' 3144 3144 1.76      
4 A' 1866 1866 3.51      
5 A' 1439 1439 9.33      
6 A' 1093 1093 8.75      
7 A' 740 740 19.16      
8 A" 1052 1052 75.95      
9 A" 969 969 26.95      

Unscaled Zero Point Vibrational Energy (zpe) 8424.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8424.4 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 MP3/Def2TZVPP
ABC
7.89532 1.12340 0.98346

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.049 0.708 0.000
C2 0.049 -0.577 0.000
H3 -0.675 1.504 0.000
H4 -0.881 -1.138 0.000
H5 0.965 -1.152 0.000

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5
C11.28531.07602.06732.0735
C21.28532.20361.08621.0813
H31.07602.20362.65013.1216
H42.06731.08622.65011.8460
H52.07351.08133.12161.8460

picture of vinyl state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H4 121.090 C1 C2 H5 122.120
C2 C1 H3 137.703 H4 C2 H5 116.789
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability