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All results from a given calculation for CH2FI (fluoroiodomethane)

using model chemistry: MP3/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP3/6-311G**
 hartrees
Energy at 0K-7055.870340
Energy at 298.15K 
HF Energy-7055.303656
Nuclear repulsion energy216.649965
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 MP3/6-311G**
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' 3163 3163 14.76      
2 A' 1529 1529 1.17      
3 A' 1356 1356 91.29      
4 A' 1140 1140 193.76      
5 A' 585 585 36.52      
6 A' 277 277 0.54      
7 A" 3243 3243 5.91      
8 A" 1290 1290 3.89      
9 A" 894 894 0.37      

Unscaled Zero Point Vibrational Energy (zpe) 6738.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6738.7 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 MP3/6-311G**
ABC
1.29836 0.09455 0.08967

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.522 -1.484 0.000
F2 -0.592 -2.258 0.000
I3 0.000 0.615 0.000
H4 1.099 -1.671 0.902
H5 1.099 -1.671 -0.902

Atom - Atom Distances (Å)
  C1 F2 I3 H4 H5
C11.35672.16261.08701.0870
F21.35672.93342.00482.0048
I32.16262.93342.69152.6915
H41.08702.00482.69151.8041
H51.08702.00482.69151.8041

picture of fluoroiodomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 I3 110.832 F2 C1 H4 109.754
F2 C1 H5 109.754 I3 C1 H4 107.142
I3 C1 H5 107.142 H4 C1 H5 112.168
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability