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All results from a given calculation for CH2FI (fluoroiodomethane)

using model chemistry: CCSD/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 CCSD/6-311G**
 hartrees
Energy at 0K-7055.877962
Energy at 298.15K 
HF Energy-7055.303454
Nuclear repulsion energy216.221691
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 CCSD/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' 3136 3136 16.67      
2 A' 1521 1521 0.86      
3 A' 1348 1348 93.67      
4 A' 1120 1120 194.95      
5 A' 578 578 38.56      
6 A' 274 274 0.44      
7 A" 3216 3216 6.50      
8 A" 1281 1281 3.71      
9 A" 889 889 0.36      

Unscaled Zero Point Vibrational Energy (zpe) 6681.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6681.5 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 CCSD/6-311G**
ABC
1.29256 0.09417 0.08931

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.523 -1.486 0.000
F2 -0.594 -2.264 0.000
I3 0.000 0.616 0.000
H4 1.101 -1.673 0.904
H5 1.101 -1.673 -0.904

Atom - Atom Distances (Å)
  C1 F2 I3 H4 H5
C11.36092.16601.08881.0888
F21.36092.93992.00932.0093
I32.16602.93992.69582.6958
H41.08882.00932.69581.8076
H51.08882.00932.69581.8076

picture of fluoroiodomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 I3 110.857 F2 C1 H4 109.715
F2 C1 H5 109.715 I3 C1 H4 107.144
I3 C1 H5 107.144 H4 C1 H5 112.220
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability