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All results from a given calculation for CH2FI (fluoroiodomethane)

using model chemistry: MP4/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP4/6-311G*
 hartrees
Energy at 0K-7055.877672
Energy at 298.15K 
HF Energy-7055.299105
Nuclear repulsion energy215.018675
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 MP4/6-311G*
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' 3100 2973        
2 A' 1512 1450        
3 A' 1338 1283        
4 A' 1085 1041        
5 A' 563 540        
6 A' 266 256        
7 A" 3188 3057        
8 A" 1264 1212        
9 A" 886 849        

Unscaled Zero Point Vibrational Energy (zpe) 6600.7 cm-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 6330.1 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 MP4/6-311G*
ABC
1.28493 0.09302 0.08825

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.526 -1.495 0.000
F2 -0.595 -2.278 0.000
I3 0.000 0.620 0.000
H4 1.101 -1.683 0.908
H5 1.101 -1.683 -0.908

Atom - Atom Distances (Å)
  C1 F2 I3 H4 H5
C11.36742.17881.09111.0911
F21.36742.95792.01402.0140
I32.17882.95792.70862.7086
H41.09112.01402.70861.8157
H51.09112.01402.70861.8157

picture of fluoroiodomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 I3 110.971 F2 C1 H4 109.499
F2 C1 H5 109.499 I3 C1 H4 107.115
I3 C1 H5 107.115 H4 C1 H5 112.614
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability