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All results from a given calculation for C2H3 (vinyl)

using model chemistry: MP2=FULL/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 MP2=FULL/6-311G**
 hartrees
Energy at 0K-77.692081
Energy at 298.15K-77.693664
HF Energy-77.409985
Nuclear repulsion energy28.734650
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/6-311G**
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' 3314 3144 0.82      
2 A' 3247 3080 2.78      
3 A' 3144 2983 1.62      
4 A' 1863 1767 3.33      
5 A' 1426 1353 10.13      
6 A' 1084 1028 10.98      
7 A' 739 701 20.49      
8 A" 1045 992 91.99      
9 A" 982 932 15.72      

Unscaled Zero Point Vibrational Energy (zpe) 8422.1 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 7989.2 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/6-311G**
ABC
7.80960 1.12094 0.98024

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.050 0.709 0.000
C2 0.050 -0.577 0.000
H3 -0.683 1.503 0.000
H4 -0.883 -1.144 0.000
H5 0.970 -1.153 0.000

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5
C11.28651.08002.07442.0778
C21.28652.20501.09091.0859
H31.08002.20502.65373.1286
H42.07441.09092.65371.8527
H52.07781.08593.12861.8527

picture of vinyl state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H4 121.292 C1 C2 H5 122.054
C2 C1 H3 137.251 H4 C2 H5 116.655
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability