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All results from a given calculation for CH2FI (fluoroiodomethane)

using model chemistry: MP2/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/6-311G*
 hartrees
Energy at 0K-7055.846904
Energy at 298.15K 
HF Energy-7055.299580
Nuclear repulsion energy216.342628
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 MP2/6-311G*
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' 3149 2993 14.38 98.57 0.10 0.18
2 A' 1535 1459 0.18 10.14 0.70 0.83
3 A' 1360 1292 88.73 2.84 0.35 0.52
4 A' 1105 1050 197.92 3.78 0.70 0.83
5 A' 583 554 45.42 23.37 0.29 0.45
6 A' 275 261 0.33 5.61 0.43 0.60
7 A" 3240 3079 4.44 58.62 0.75 0.86
8 A" 1284 1220 3.19 6.51 0.75 0.86
9 A" 906 861 0.82 3.02 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6718.6 cm-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 6384.7 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 MP2/6-311G*
ABC
1.29376 0.09425 0.08939

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.524 -1.483 0.000
F2 -0.593 -2.264 0.000
I3 0.000 0.615 0.000
H4 1.098 -1.670 0.904
H5 1.098 -1.670 -0.904

Atom - Atom Distances (Å)
  C1 F2 I3 H4 H5
C11.36272.16321.08751.0875
F21.36272.93952.00792.0079
I32.16322.93952.69242.6924
H41.08752.00792.69241.8082
H51.08752.00792.69241.8082

picture of fluoroiodomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 I3 110.914 F2 C1 H4 109.556
F2 C1 H5 109.556 I3 C1 H4 107.149
I3 C1 H5 107.149 H4 C1 H5 112.484
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability