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All results from a given calculation for C2H3 (vinyl)

using model chemistry: MP4/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-77.745701
Energy at 298.15K-77.747280
HF Energy-77.421777
Nuclear repulsion energy28.711520
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/Def2TZVPP
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' 3279 3279        
2 A' 3205 3205        
3 A' 3101 3101        
4 A' 1863 1863        
5 A' 1433 1433        
6 A' 1094 1094        
7 A' 743 743        
8 A" 1041 1041        
9 A" 961 961        

Unscaled Zero Point Vibrational Energy (zpe) 8359.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8359.7 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/Def2TZVPP
ABC
7.84961 1.11685 0.97773

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.049 0.710 0.000
C2 0.049 -0.579 0.000
H3 -0.677 1.508 0.000
H4 -0.883 -1.143 0.000
H5 0.968 -1.155 0.000

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5
C11.28901.07862.07502.0792
C21.28902.20951.09031.0844
H31.07862.20952.65943.1299
H42.07501.09032.65941.8514
H52.07921.08443.12991.8514

picture of vinyl state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H4 121.183 C1 C2 H5 122.106
C2 C1 H3 137.705 H4 C2 H5 116.711
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability