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All results from a given calculation for C2H3 (vinyl)

using model chemistry: G3MP2

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at G3MP2
 hartrees
Energy at 0K-77.759148
Energy at 298.15K-77.755081
HF Energy-77.390292
Nuclear repulsion energy28.301866
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 HF/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' 3430 3231 3.81      
2 A' 3373 3178 12.07      
3 A' 3279 3089 9.60      
4 A' 1635 1540 1.49      
5 A' 1407 1326 3.39      
6 A' 1196 1127 8.34      
7 A' 829 781 12.52      
8 A" 959 903 69.97      
9 A" 885 834 2.47      

Unscaled Zero Point Vibrational Energy (zpe) 8496.1 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 8005.1 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 121.745 C1 C2 H5 121.513
C2 C1 H3 134.304 H4 C2 H5 116.742
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability