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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-7055.862557
Energy at 298.15K 
HF Energy-7055.303456
Nuclear repulsion energy216.552410
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' 3148 2991 14.88 103.61 0.09 0.16
2 A' 1518 1442 0.65 9.69 0.71 0.83
3 A' 1345 1278 90.05 2.78 0.31 0.48
4 A' 1109 1054 196.06 3.95 0.70 0.82
5 A' 585 555 42.26 23.00 0.29 0.45
6 A' 275 262 0.35 5.52 0.43 0.60
7 A" 3236 3075 4.89 59.07 0.75 0.86
8 A" 1278 1214 3.36 6.07 0.75 0.86
9 A" 893 848 0.49 2.71 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6693.0 cm-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 6359.7 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
1.29601 0.09442 0.08955

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 0.523 -1.481 0.000
F2 -0.593 -2.263 0.000
I3 0.000 0.615 0.000
H4 1.100 -1.664 0.904
H5 1.100 -1.664 -0.904

Atom - Atom Distances (Å)
  C1 F2 I3 H4 H5
C11.36202.16011.08791.0879
F21.36202.93772.01032.0103
I32.16012.93772.68672.6867
H41.08792.01032.68671.8078
H51.08792.01032.68671.8078

picture of fluoroiodomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 I3 111.004 F2 C1 H4 109.774
F2 C1 H5 109.774 I3 C1 H4 106.935
I3 C1 H5 106.935 H4 C1 H5 112.364
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability