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 CH2FCl (fluorochloromethane) 1A' CS

1910171554
InChI=1S/CH2ClF/c2-1-3/h1H2 INChIKey=XWCDCDSDNJVCLO-UHFFFAOYSA-N

MP4/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.8073 0.0000   -0.5520 -0.5891 0.0000
F2 1.3738 0.7427 0.0000   -1.5103 0.3973 0.0000
Cl3 -0.6879 -0.8332 0.0000   1.0717 0.1377 0.0000
H4 -0.3347 1.3183 0.9063   -0.6571 -1.1908 0.9063
H5 -0.3347 1.3183 -0.9063   -0.6571 -1.1908 -0.9063
Atom - Atom Distances (Å)
  C1 F2 Cl3 H4 H5
C1 1.3753 1.7789 1.0929 1.0929
F2 1.3753 2.5950 2.0178 2.0178
Cl3 1.7789 2.5950 2.3612 2.3612
H4 1.0929 2.0178 2.3612 1.8126
H5 1.0929 2.0178 2.3612 1.8126
Maximum atom distance is 2.5950Å between atoms F2 and Cl3.
picture of fluorochloromethane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
F2 C1 Cl3 110.057
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
F2 C1 H4 109.137 F2 C1 H5 109.137
Cl3 C1 H4 108.226 Cl3 C1 H5 108.226
H4 C1 H5 112.041

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