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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-7055.853511
Energy at 298.15K 
HF Energy-7055.299783
Nuclear repulsion energy216.378908
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
4/u)
Dep P Dep U
1 A' 3156 3156 13.81      
2 A' 1539 1539 0.51      
3 A' 1365 1365 86.54      
4 A' 1136 1136 197.55      
5 A' 583 583 39.64      
6 A' 276 276 0.49      
7 A" 3240 3240 5.10      
8 A" 1293 1293 3.55      
9 A" 904 904 0.70      

Unscaled Zero Point Vibrational Energy (zpe) 6745.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6745.8 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
1.29645 0.09432 0.08945

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 0.523 -1.487 0.000
F2 -0.592 -2.260 0.000
I3 0.000 0.615 0.000
H4 1.097 -1.678 0.903
H5 1.097 -1.678 -0.903

Atom - Atom Distances (Å)
  C1 F2 I3 H4 H5
C11.35722.16661.08691.0869
F21.35722.93612.00222.0022
I32.16662.93612.69792.6979
H41.08692.00222.69791.8060
H51.08692.00222.69791.8060

picture of fluoroiodomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 I3 110.756 F2 C1 H4 109.515
F2 C1 H5 109.515 I3 C1 H4 107.328
I3 C1 H5 107.328 H4 C1 H5 112.368
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability