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All results from a given calculation for C2H3 (vinyl)

using model chemistry: MP3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at MP3/6-31G*
 hartrees
Energy at 0K-77.625898
Energy at 298.15K-77.627490
HF Energy-77.388708
Nuclear repulsion energy28.645211
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 MP3/6-31G*
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' 3321 3117 1.77      
2 A' 3260 3060 5.65      
3 A' 3166 2972 3.46      
4 A' 1826 1714 1.72      
5 A' 1463 1373 7.40      
6 A' 1121 1052 11.06      
7 A' 772 724 20.69      
8 A" 1052 987 83.79      
9 A" 975 916 11.24      

Unscaled Zero Point Vibrational Energy (zpe) 8477.9 cm-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 7957.3 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 MP3/6-31G*
ABC
7.80692 1.11189 0.97327

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.050 0.713 0.000
C2 0.050 -0.579 0.000
H3 -0.691 1.502 0.000
H4 -0.878 -1.154 0.000
H5 0.970 -1.158 0.000

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5
C11.29201.08182.08562.0851
C21.29202.20851.09181.0872
H31.08182.20852.66323.1356
H42.08561.09182.66321.8476
H52.08511.08723.13561.8476

picture of vinyl state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H4 121.842 C1 C2 H5 122.184
C2 C1 H3 136.800 H4 C2 H5 115.974
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability