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All results from a given calculation for CH2FI (fluoroiodomethane)

using model chemistry: MP2/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/3-21G*
 hartrees
Energy at 0K-7025.930061
Energy at 298.15K 
HF Energy-7025.605471
Nuclear repulsion energy211.940805
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 MP2/3-21G*
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' 3150 2997 11.82 87.37 0.11 0.19
2 A' 1585 1508 1.23 14.11 0.73 0.84
3 A' 1363 1297 96.69 2.78 0.63 0.77
4 A' 1079 1027 113.11 3.80 0.74 0.85
5 A' 570 542 50.36 24.29 0.27 0.43
6 A' 254 242 0.39 5.38 0.44 0.61
7 A" 3231 3073 5.45 58.26 0.75 0.86
8 A" 1263 1202 1.51 9.36 0.75 0.86
9 A" 911 867 0.55 4.64 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6703.0 cm-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 6376.6 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 MP2/3-21G*
ABC
1.22176 0.09058 0.08574

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.544 -1.514 0.000
F2 -0.613 -2.312 0.000
I3 0.000 0.627 0.000
H4 1.127 -1.676 0.904
H5 1.127 -1.676 -0.904

Atom - Atom Distances (Å)
  C1 F2 I3 H4 H5
C11.40632.20911.08791.0879
F21.40633.00262.06212.0621
I32.20913.00262.71902.7190
H41.08792.06212.71901.8081
H51.08792.06212.71901.8081

picture of fluoroiodomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 I3 110.325 F2 C1 H4 110.886
F2 C1 H5 110.886 I3 C1 H4 106.059
I3 C1 H5 106.059 H4 C1 H5 112.399
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability