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=FULL/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 MP2=FULL/6-31G*
 hartrees
Energy at 0K-77.613258
Energy at 298.15K-77.614855
HF Energy-77.388358
Nuclear repulsion energy28.724573
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=FULL/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' 3340 3147 1.94      
2 A' 3274 3085 3.85      
3 A' 3174 2991 2.13      
4 A' 1866 1758 2.40      
5 A' 1466 1381 7.94      
6 A' 1120 1055 11.34      
7 A' 769 725 21.39      
8 A" 1065 1003 86.93      
9 A" 994 937 11.33      

Unscaled Zero Point Vibrational Energy (zpe) 8534.2 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 8041.0 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=FULL/6-31G*
ABC
7.82681 1.11932 0.97927

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.050 0.711 0.000
C2 0.050 -0.576 0.000
H3 -0.689 1.499 0.000
H4 -0.877 -1.151 0.000
H5 0.969 -1.155 0.000

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5
C11.28701.08022.08002.0798
C21.28702.20281.09081.0861
H31.08022.20282.65703.1291
H42.08001.09082.65701.8461
H52.07981.08613.12911.8461

picture of vinyl state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H4 121.805 C1 C2 H5 122.195
C2 C1 H3 136.869 H4 C2 H5 116.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability