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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-77.668543
Energy at 298.15K-77.670112
HF Energy-77.404508
Nuclear repulsion energy28.568414
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' 3248 3115        
2 A' 3183 3053        
3 A' 3082 2956        
4 A' 1818 1743        
5 A' 1426 1368        
6 A' 1090 1045        
7 A' 745 715        
8 A" 1019 977        
9 A" 940 902        

Unscaled Zero Point Vibrational Energy (zpe) 8275.6 cm-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 7936.3 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
7.74998 1.10657 0.96831

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 -0.580 0.000
H3 -0.691 1.507 0.000
H4 -0.883 -1.155 0.000
H5 0.973 -1.161 0.000

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5
C11.29521.08472.08972.0905
C21.29522.21501.09571.0904
H31.08472.21502.66903.1442
H42.08971.09572.66901.8559
H52.09051.09043.14421.8559

picture of vinyl state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H4 121.636 C1 C2 H5 122.165
C2 C1 H3 136.911 H4 C2 H5 116.200
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability