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All results from a given calculation for C2H3 (vinyl)

using model chemistry: MP2=FULL/6-31G(2df,p)

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/6-31G(2df,p)
 hartrees
Energy at 0K-77.679969
Energy at 298.15K-77.681557
HF Energy-77.398234
Nuclear repulsion energy28.877022
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/6-31G(2df,p)
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' 3364 3161 2.28      
2 A' 3284 3087 1.03      
3 A' 3180 2989 0.74      
4 A' 1913 1798 3.65      
5 A' 1436 1350 9.51      
6 A' 1088 1023 11.27      
7 A' 734 690 21.89      
8 A" 1069 1005 71.30      
9 A" 1007 946 12.81      

Unscaled Zero Point Vibrational Energy (zpe) 8537.0 cm-1
Scaled (by 0.9399) Zero Point Vibrational Energy (zpe) 8023.9 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/6-31G(2df,p)
ABC
7.95557 1.13020 0.98961

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.049 0.705 0.000
C2 0.049 -0.574 0.000
H3 -0.670 1.504 0.000
H4 -0.878 -1.141 0.000
H5 0.962 -1.154 0.000

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5
C11.27881.07502.06582.0712
C21.27882.19871.08701.0819
H31.07502.19872.65313.1192
H42.06581.08702.65311.8405
H52.07121.08193.11921.8405

picture of vinyl state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H4 121.454 C1 C2 H5 122.429
C2 C1 H3 138.002 H4 C2 H5 116.117
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability