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: MP2/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at MP2/6-311G*
 hartrees
Energy at 0K-77.632779
Energy at 298.15K-77.634367
HF Energy-77.404199
Nuclear repulsion energy28.716223
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 MP2/6-311G*
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' 3303 3139 0.96      
2 A' 3241 3080 3.27      
3 A' 3138 2982 2.18      
4 A' 1856 1764 3.38      
5 A' 1442 1371 11.08      
6 A' 1104 1049 10.95      
7 A' 756 718 23.75      
8 A" 1047 995 103.83      
9 A" 976 927 16.16      

Unscaled Zero Point Vibrational Energy (zpe) 8431.0 cm-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 8012.0 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 MP2/6-311G*
ABC
7.79749 1.11946 0.97892

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.051 0.708 0.000
C2 0.051 -0.575 0.000
H3 -0.711 1.477 0.000
H4 -0.881 -1.137 0.000
H5 0.976 -1.143 0.000

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5
C11.28301.08242.06802.0695
C21.28302.18861.08911.0853
H31.08242.18862.61993.1160
H42.06801.08912.61991.8569
H52.06951.08533.11601.8569

picture of vinyl state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H4 121.113 C1 C2 H5 121.592
C2 C1 H3 135.239 H4 C2 H5 117.295
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability