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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-77.660878
Energy at 298.15K-77.662478
HF Energy-77.394459
Nuclear repulsion energy28.741829
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
(Å4/u)
Dep P Dep U
1 A' 3364 3364 1.50      
2 A' 3313 3313 6.26      
3 A' 3212 3212 3.28      
4 A' 1839 1839 1.61      
5 A' 1472 1472 5.70      
6 A' 1130 1130 10.52      
7 A' 775 775 17.66      
8 A" 1055 1055 76.32      
9 A" 980 980 9.74      

Unscaled Zero Point Vibrational Energy (zpe) 8569.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8569.8 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
7.85511 1.11860 0.97916

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 0.712 0.000
C2 0.050 -0.578 0.000
H3 -0.691 1.492 0.000
H4 -0.874 -1.145 0.000
H5 0.965 -1.151 0.000

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5
C11.29051.07552.07502.0764
C21.29052.19871.08461.0800
H31.07552.19872.64363.1193
H42.07501.08462.64361.8398
H52.07641.08003.11931.8398

picture of vinyl state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H4 121.532 C1 C2 H5 122.054
C2 C1 H3 136.445 H4 C2 H5 116.414
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability