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All results from a given calculation for C2H3 (vinyl)

using model chemistry: MP2/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at MP2/6-31G
 hartrees
Energy at 0K-77.507112
Energy at 298.15K-77.508729
HF Energy-77.364546
Nuclear repulsion energy28.416377
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 MP2/6-31G
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' 3297 3155 2.03      
2 A' 3237 3097 10.02      
3 A' 3142 3006 3.34      
4 A' 1703 1629 2.69      
5 A' 1486 1422 5.91      
6 A' 1148 1099 9.87      
7 A' 799 765 19.23      
8 A" 1078 1031 92.05      
9 A" 1001 957 20.46      

Unscaled Zero Point Vibrational Energy (zpe) 8445.4 cm-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 8080.6 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 MP2/6-31G
ABC
7.79650 1.08877 0.95536

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.050 0.722 0.000
C2 0.050 -0.585 0.000
H3 -0.694 1.511 0.000
H4 -0.874 -1.172 0.000
H5 0.973 -1.164 0.000

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5
C11.30711.08422.10712.0999
C21.30712.22421.09401.0897
H31.08422.22422.68933.1519
H42.10711.09402.68931.8463
H52.09991.08973.15191.8463

picture of vinyl state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H4 122.454 C1 C2 H5 122.094
C2 C1 H3 136.705 H4 C2 H5 115.452
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability