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All results from a given calculation for C2H3 (vinyl)

using model chemistry: MP2=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 MP2=FULL/6-31G**
 hartrees
Energy at 0K-77.637665
Energy at 298.15K-77.639267
HF Energy-77.394154
Nuclear repulsion energy28.784670
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**
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' 3365 3145 1.64      
2 A' 3311 3094 4.26      
3 A' 3205 2995 1.90      
4 A' 1872 1749 2.30      
5 A' 1467 1371 6.62      
6 A' 1125 1052 10.94      
7 A' 771 720 18.32      
8 A" 1066 996 81.15      
9 A" 996 931 9.15      

Unscaled Zero Point Vibrational Energy (zpe) 8588.9 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 8025.5 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**
ABC
7.84597 1.12365 0.98288

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.050 0.710 0.000
C2 0.050 -0.576 0.000
H3 -0.692 1.490 0.000
H4 -0.875 -1.144 0.000
H5 0.966 -1.151 0.000

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5
C11.28691.07582.07232.0741
C21.28692.19531.08541.0808
H31.07582.19532.63993.1174
H42.07231.08542.63991.8410
H52.07411.08083.11741.8410

picture of vinyl state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H4 121.514 C1 C2 H5 122.092
C2 C1 H3 136.416 H4 C2 H5 116.393
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability