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All results from a given calculation for CH2FI (fluoroiodomethane)

using model chemistry: CCSD(T)/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(T)/6-311G*
 hartrees
Energy at 0K-7055.875933
Energy at 298.15K 
HF Energy-7055.299260
Nuclear repulsion energy215.217583
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(T)/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' 3102 2986        
2 A' 1515 1458        
3 A' 1338 1288        
4 A' 1098 1057        
5 A' 562 541        
6 A' 267 257        
7 A" 3186 3067        
8 A" 1268 1221        
9 A" 886 853        

Unscaled Zero Point Vibrational Energy (zpe) 6610.4 cm-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 6363.2 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 CCSD(T)/6-311G*
ABC
1.28534 0.09325 0.08846

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.526 -1.495 0.000
F2 -0.595 -2.274 0.000
I3 0.000 0.619 0.000
H4 1.101 -1.684 0.907
H5 1.101 -1.684 -0.907

Atom - Atom Distances (Å)
  C1 F2 I3 H4 H5
C11.36452.17851.09081.0908
F21.36452.95322.01182.0118
I32.17852.95322.70862.7086
H41.09082.01182.70861.8149
H51.09082.01182.70861.8149

picture of fluoroiodomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 I3 110.825 F2 C1 H4 109.547
F2 C1 H5 109.547 I3 C1 H4 107.144
I3 C1 H5 107.144 H4 C1 H5 112.598
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability