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All results from a given calculation for CH2FI (fluoroiodomethane)

using model chemistry: CCD/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 CCD/6-311G*
 hartrees
Energy at 0K-7055.857578
Energy at 298.15K 
HF Energy-7055.299626
Nuclear repulsion energy216.299645
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 CCD/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' 3128 2987 15.66      
2 A' 1531 1463 0.43      
3 A' 1362 1300 86.86      
4 A' 1129 1079 192.15      
5 A' 583 557 38.05      
6 A' 276 264 0.54      
7 A" 3211 3067 5.93      
8 A" 1287 1229 3.51      
9 A" 901 861 0.66      

Unscaled Zero Point Vibrational Energy (zpe) 6703.8 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 6402.8 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 CCD/6-311G*
ABC
1.29350 0.09427 0.08940

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.523 -1.486 0.000
F2 -0.593 -2.261 0.000
I3 0.000 0.616 0.000
H4 1.099 -1.679 0.904
H5 1.099 -1.679 -0.904

Atom - Atom Distances (Å)
  C1 F2 I3 H4 H5
C11.35962.16561.08911.0891
F21.35962.93762.00522.0052
I32.16562.93762.69992.6999
H41.08912.00522.69991.8084
H51.08912.00522.69991.8084

picture of fluoroiodomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 I3 110.801 F2 C1 H4 109.450
F2 C1 H5 109.450 I3 C1 H4 107.440
I3 C1 H5 107.440 H4 C1 H5 112.238
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability