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All results from a given calculation for C2H3 (vinyl)

using model chemistry: MP4/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at MP4/6-31G*
 hartrees
Energy at 0K-77.638528
Energy at 298.15K-77.640108
HF Energy-77.388745
Nuclear repulsion energy28.568886
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 MP4/6-31G*
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' 3284 3135        
2 A' 3217 3071        
3 A' 3120 2979        
4 A' 1832 1749        
5 A' 1448 1383        
6 A' 1106 1056        
7 A' 761 726        
8 A" 1037 990        
9 A" 960 917        

Unscaled Zero Point Vibrational Energy (zpe) 8382.1 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 8003.2 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 MP4/6-31G*
ABC
7.77692 1.10574 0.96809

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.050 0.715 0.000
C2 0.050 -0.580 0.000
H3 -0.691 1.508 0.000
H4 -0.880 -1.159 0.000
H5 0.972 -1.161 0.000

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5
C11.29501.08472.09232.0911
C21.29502.21501.09551.0904
H31.08472.21502.67363.1449
H42.09231.09552.67361.8520
H52.09111.09043.14491.8520

picture of vinyl state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H4 121.931 C1 C2 H5 122.242
C2 C1 H3 136.937 H4 C2 H5 115.827
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability