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All results from a given calculation for C2H3 (vinyl)

using model chemistry: ROMP2/6-31+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 ROMP2/6-31+G**
 hartrees
Energy at 0K-77.642189
Energy at 298.15K-77.643713
HF Energy-77.391117
Nuclear repulsion energy28.345013
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 ROMP2/6-31+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' 3338 3338        
2 A' 3296 3296        
3 A' 3185 3185        
4 A' 1665 1665        
5 A' 1434 1434        
6 A' 1104 1104        
7 A' 757 757        
8 A" 936 936        
9 A" 814 814        

Unscaled Zero Point Vibrational Energy (zpe) 8264.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8264.9 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 ROMP2/6-31+G**
ABC
7.75066 1.08055 0.94834

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.051 0.727 0.000
C2 0.051 -0.592 0.000
H3 -0.698 1.503 0.000
H4 -0.879 -1.156 0.000
H5 0.971 -1.161 0.000

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5
C11.31911.07802.10012.1009
C21.31912.22471.08721.0822
H31.07802.22472.66543.1439
H42.10011.08722.66541.8495
H52.10091.08223.14391.8495

picture of vinyl state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H4 121.261 C1 C2 H5 121.756
C2 C1 H3 136.038 H4 C2 H5 116.983
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROMP2/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.179      
2 C -0.291      
3 H 0.164      
4 H 0.149      
5 H 0.158      


Electric dipole moments


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000


<r2> (average value of r2) Å2
<r2> 20.627
(<r2>)1/2 4.542