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/aug-cc-pVDZ

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/aug-cc-pVDZ
 hartrees
Energy at 0K-77.678834
Energy at 298.15K-77.680399
HF Energy-77.400550
Nuclear repulsion energy28.340986
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 MP4/6-31G*
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' 3284 3208        
2 A' 3217 3142        
3 A' 3120 3048        
4 A' 1832 1790        
5 A' 1448 1415        
6 A' 1106 1080        
7 A' 761 743        
8 A" 1037 1013        
9 A" 960 938        

Unscaled Zero Point Vibrational Energy (zpe) 8382.1 cm-1
Scaled (by 0.9769) Zero Point Vibrational Energy (zpe) 8188.4 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 MP4/aug-cc-pVDZ
ABC
7.60370 1.08945 0.95292

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.051 0.721 0.000
C2 0.051 -0.586 0.000
H3 -0.697 1.518 0.000
H4 -0.894 -1.154 0.000
H5 0.980 -1.170 0.000

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5
C11.30691.09372.09972.1063
C21.30692.23371.10261.0970
H31.09372.23372.67993.1684
H42.09971.10262.67991.8741
H52.10631.09703.16841.8741

picture of vinyl state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H4 121.007 C1 C2 H5 122.131
C2 C1 H3 136.839 H4 C2 H5 116.862
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability