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

MP2/Sadlej_pVTZ


Point group is C3v
Atom Internal
x (Å) y (Å) z (Å)
C1 0.0000 0.0000 -0.6382
F2 0.0000 0.0000 0.7564
H3 0.0000 1.0428 -0.9926
H4 0.9031 -0.5214 -0.9926
H5 -0.9031 -0.5214 -0.9926
Atom - Atom Distances (Å)
  C1 F2 H3 H4 H5
C1 1.3946 1.1014 1.1014 1.1014
F2 1.3946 2.0363 2.0363 2.0363
H3 1.1014 2.0363 1.8062 1.8062
H4 1.1014 2.0363 1.8062 1.8062
H5 1.1014 2.0363 1.8062 1.8062
Maximum atom distance is 2.0363Å between atoms F2 and H4.
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 108.769 F2 C1 H4 108.769
F2 C1 H5 108.769 H3 C1 H4 110.165
H3 C1 H5 110.165 H4 C1 H5 110.165

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