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All results from a given calculation for C2H3 (vinyl)

using model chemistry: MP2=FULL/3-21G*

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/3-21G*
 hartrees
Energy at 0K-77.109872
Energy at 298.15K-77.111500
HF Energy-76.961485
Nuclear repulsion energy28.603730
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/3-21G*
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' 3298 3126 1.94      
2 A' 3228 3060 5.39      
3 A' 3139 2976 1.59      
4 A' 1748 1657 2.83      
5 A' 1514 1436 7.14      
6 A' 1164 1104 10.29      
7 A' 813 770 19.35      
8 A" 1084 1027 83.29      
9 A" 1012 959 25.80      

Unscaled Zero Point Vibrational Energy (zpe) 8499.9 cm-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 8057.9 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/3-21G*
ABC
7.81413 1.10689 0.96955

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.050 0.717 0.000
C2 0.050 -0.579 0.000
H3 -0.699 1.495 0.000
H4 -0.870 -1.165 0.000
H5 0.970 -1.157 0.000

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5
C11.29601.08002.09502.0875
C21.29602.20521.09091.0864
H31.08002.20522.66593.1334
H42.09501.09092.66591.8400
H52.08751.08643.13341.8400

picture of vinyl state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H4 122.505 C1 C2 H5 122.131
C2 C1 H3 136.098 H4 C2 H5 115.364
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability