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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-77.669361
Energy at 298.15K-77.670949
HF Energy-77.404127
Nuclear repulsion energy28.734433
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' 3307 3132 0.95      
2 A' 3245 3073 3.13      
3 A' 3141 2975 2.13      
4 A' 1863 1764 3.46      
5 A' 1443 1367 11.28      
6 A' 1103 1044 10.88      
7 A' 755 715 24.15      
8 A" 1047 991 103.28      
9 A" 976 925 17.03      

Unscaled Zero Point Vibrational Energy (zpe) 8439.3 cm-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 7992.9 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 MP2=FULL/6-311G*
ABC
7.81140 1.12082 0.98018

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 0.710 0.000
C2 0.050 -0.577 0.000
H3 -0.687 1.500 0.000
H4 -0.880 -1.146 0.000
H5 0.970 -1.154 0.000

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5
C11.28661.08012.07642.0782
C21.28662.20331.09081.0857
H31.08012.20332.65343.1280
H42.07641.09082.65341.8498
H52.07821.08573.12801.8498

picture of vinyl state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H4 121.497 C1 C2 H5 122.103
C2 C1 H3 136.993 H4 C2 H5 116.400
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability