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All results from a given calculation for CH2FI (fluoroiodomethane)

using model chemistry: PM3

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
Energy calculated at PM3
 hartrees
Energy at 0K 
Energy at 298.15K-0.051164
HF Energy-0.051164
Nuclear repulsion energy64.308426
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 PM3
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' 3011 2933 2.77 109.83 0.14 0.24
2 A' 1512 1472 192.03 32.24 0.44 0.62
3 A' 1268 1235 248.34 77.13 0.48 0.65
4 A' 1157 1127 42.43 13.41 0.41 0.58
5 A' 711 693 96.59 87.33 0.34 0.51
6 A' 427 416 1.95 11.11 0.64 0.78
7 A" 3010 2931 3.97 78.09 0.75 0.86
8 A" 1049 1022 4.63 19.30 0.75 0.86
9 A" 877 854 2.88 22.30 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6510.5 cm-1
Scaled (by 0.974) Zero Point Vibrational Energy (zpe) 6341.2 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 PM3
ABC
1.34588 0.10279 0.09734

See section I.F.4 to change rotational constant units
Geometric Data calculated at PM3

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.508 -1.396 0.000
F2 -0.581 -2.177 0.000
I3 0.000 0.588 0.000
H4 1.089 -1.598 0.911
H5 1.089 -1.598 -0.911

Atom - Atom Distances (Å)
  C1 F2 I3 H4 H5
C11.34022.04761.09921.0992
F21.34022.82541.98801.9880
I32.04762.82542.60672.6067
H41.09921.98802.60671.8223
H51.09921.98802.60671.8223

picture of fluoroiodomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 I3 111.304 F2 C1 H4 108.756
F2 C1 H5 108.756 I3 C1 H4 108.038
I3 C1 H5 108.038 H4 C1 H5 111.971
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability