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All results from a given calculation for CH2FI (fluoroiodomethane)

using model chemistry: CISD/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 CISD/6-311G*
 hartrees
Energy at 0K-7055.798783
Energy at 298.15K 
HF Energy-7055.300050
Nuclear repulsion energy217.353191
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 CISD/6-311G*
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' 3211 2972 16.88      
2 A' 1570 1452 0.32      
3 A' 1395 1291 99.59      
4 A' 1152 1066 216.14      
5 A' 599 555 46.22      
6 A' 283 262 0.46      
7 A" 3296 3050 5.57      
8 A" 1320 1221 3.84      
9 A" 924 855 0.57      

Unscaled Zero Point Vibrational Energy (zpe) 6875.2 cm-1
Scaled (by 0.9253) Zero Point Vibrational Energy (zpe) 6361.6 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 CISD/6-311G*
ABC
1.30722 0.09517 0.09026

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.521 -1.479 0.000
F2 -0.590 -2.251 0.000
I3 0.000 0.613 0.000
H4 1.093 -1.670 0.898
H5 1.093 -1.670 -0.898

Atom - Atom Distances (Å)
  C1 F2 I3 H4 H5
C11.35272.15561.08221.0822
F21.35272.92361.99441.9944
I32.15562.92362.68572.6857
H41.08221.99442.68571.7968
H51.08221.99442.68571.7968

picture of fluoroiodomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 I3 110.800 F2 C1 H4 109.488
F2 C1 H5 109.488 I3 C1 H4 107.404
I3 C1 H5 107.404 H4 C1 H5 112.231
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability