return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for CH2FI (fluoroiodomethane) 1A' CS

1910171554
InChI=1S/CH2FI/c2-1-3/h1H2 INChIKey=XGVXNTVBGYLJIR-UHFFFAOYSA-N

B3LYP/CEP-121G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.5529 -1.4971 0.0000   -1.5354 0.4351 0.0000
F2 -0.6163 -2.3193 0.0000   -2.2645 -0.7944 0.0000
I3 0.0000 0.6270 0.0000   0.6251 0.0486 0.0000
H4 1.1149 -1.6882 0.9144   -1.7696 0.9806 0.9144
H5 1.1149 -1.6882 -0.9144   -1.7696 0.9806 -0.9144
Atom - Atom Distances (Å)
  C1 F2 I3 H4 H5
C1 1.4294 2.1949 1.0902 1.0902
F2 1.4294 3.0101 2.0570 2.0570
I3 2.1949 3.0101 2.7275 2.7275
H4 1.0902 2.0570 2.7275 1.8288
H5 1.0902 2.0570 2.7275 1.8288
Maximum atom distance is 3.0101Å between atoms F2 and I3.
picture of fluoroiodomethane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
F2 C1 I3 110.526
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
F2 C1 H4 108.713 F2 C1 H5 108.713
I3 C1 H4 107.428 I3 C1 H5 107.428
H4 C1 H5 114.020

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.