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: MP4/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at MP4/6-311G**
 hartrees
Energy at 0K-77.692341
Energy at 298.15K-77.693908
HF Energy-77.410429
Nuclear repulsion energy28.580021
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 MP4/6-311G**
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' 3269 3170        
2 A' 3199 3102        
3 A' 3099 3005        
4 A' 1817 1762        
5 A' 1418 1375        
6 A' 1078 1045        
7 A' 733 711        
8 A" 1022 991        
9 A" 937 909        

Unscaled Zero Point Vibrational Energy (zpe) 8286.1 cm-1
Scaled (by 0.9697) Zero Point Vibrational Energy (zpe) 8035.0 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 MP4/6-311G**
ABC
7.75961 1.10719 0.96893

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.050 0.715 0.000
C2 0.050 -0.581 0.000
H3 -0.688 1.508 0.000
H4 -0.884 -1.152 0.000
H5 0.973 -1.159 0.000

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5
C11.29521.08342.08702.0889
C21.29522.21531.09481.0894
H31.08342.21532.66733.1422
H42.08701.09482.66731.8570
H52.08891.08943.14221.8570

picture of vinyl state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H4 121.445 C1 C2 H5 122.090
C2 C1 H3 137.108 H4 C2 H5 116.464
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability