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All results from a given calculation for C2H3 (vinyl)

using model chemistry: MP2=FULL/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-77.644683
Energy at 298.15K-77.646278
HF Energy-77.398314
Nuclear repulsion energy28.738304
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/6-31+G**
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' 3361 3157 1.06      
2 A' 3306 3105 2.12      
3 A' 3196 3002 1.50      
4 A' 1870 1756 4.31      
5 A' 1460 1371 7.33      
6 A' 1115 1047 8.10      
7 A' 765 718 19.27      
8 A" 1056 992 108.87      
9 A" 977 918 17.53      

Unscaled Zero Point Vibrational Energy (zpe) 8553.2 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 8033.2 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/6-31+G**
ABC
7.84463 1.11890 0.97923

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.050 0.711 0.000
C2 0.050 -0.578 0.000
H3 -0.687 1.496 0.000
H4 -0.878 -1.142 0.000
H5 0.966 -1.152 0.000

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5
C11.28991.07622.07322.0768
C21.28992.20131.08621.0811
H31.07622.20132.64523.1217
H42.07321.08622.64521.8446
H52.07681.08113.12171.8446

picture of vinyl state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H4 121.272 C1 C2 H5 122.061
C2 C1 H3 136.802 H4 C2 H5 116.668
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability