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All results from a given calculation for C2H3 (vinyl)

using model chemistry: MP3=FULL/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 MP3=FULL/6-31G*
 hartrees
Energy at 0K-77.635001
Energy at 298.15K-77.636593
HF Energy-77.388622
Nuclear repulsion energy28.664192
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 MP3=FULL/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' 3322 3117 1.77      
2 A' 3261 3059 5.52      
3 A' 3166 2971 3.47      
4 A' 1832 1719 1.78      
5 A' 1464 1374 7.49      
6 A' 1121 1052 10.97      
7 A' 772 724 20.87      
8 A" 1053 988 83.05      
9 A" 977 917 12.02      

Unscaled Zero Point Vibrational Energy (zpe) 8483.3 cm-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 7959.9 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 MP3=FULL/6-31G*
ABC
7.81282 1.11365 0.97471

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.050 0.713 0.000
C2 0.050 -0.578 0.000
H3 -0.690 1.501 0.000
H4 -0.878 -1.153 0.000
H5 0.969 -1.158 0.000

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5
C11.29081.08162.08372.0844
C21.29082.20721.09161.0869
H31.08162.20722.66103.1346
H42.08371.09162.66101.8471
H52.08441.08693.13461.8471

picture of vinyl state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H4 121.784 C1 C2 H5 122.255
C2 C1 H3 136.817 H4 C2 H5 115.962
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability