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 CH3F (Methyl fluoride) 1A1 C3V

1910171554
InChI=1S/CH3F/c1-2/h1H3 INChIKey=NBVXSUQYWXRMNV-UHFFFAOYSA-N

HF/STO-3G


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 -0.6275   -0.6275 0.0000 0.0000
F2 0.0000 0.0000 0.7562   0.7562 0.0000 0.0000
H3 0.0000 1.0262 -1.0135   -1.0135 0.2582 0.9932
H4 0.8887 -0.5131 -1.0135   -1.0135 0.7311 -0.7202
H5 -0.8887 -0.5131 -1.0135   -1.0135 -0.9892 -0.2730
Atom - Atom Distances (Å)
  C1 F2 H3 H4 H5
C1 1.3837 1.0964 1.0964 1.0964
F2 1.3837 2.0457 2.0457 2.0457
H3 1.0964 2.0457 1.7775 1.7775
H4 1.0964 2.0457 1.7775 1.7775
H5 1.0964 2.0457 1.7775 1.7775
Maximum atom distance is 2.0457Å between atoms F2 and H3.
picture of Methyl fluoride
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
F2 C1 H3 110.613 F2 C1 H4 110.613
F2 C1 H5 110.613 H3 C1 H4 108.306
H3 C1 H5 108.306 H4 C1 H5 108.306

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