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 CHF3 (Methane, trifluoro-) 1A1 C3V

1910171554
InChI=1S/CHF3/c2-1(3)4/h1H INChIKey=XPDWGBQVDMORPB-UHFFFAOYSA-N

MP2/6-31G(2df,p)


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.3354   0.0000 0.0000 0.3354
H2 0.0000 0.0000 1.4255   0.0000 0.0000 1.4255
F3 0.0000 1.2454 -0.1273   0.9576 0.7962 -0.1273
F4 1.0785 -0.6227 -0.1273   -1.1684 0.4312 -0.1273
F5 -1.0785 -0.6227 -0.1273   0.2107 -1.2274 -0.1273
Atom - Atom Distances (Å)
  C1 H2 F3 F4 F5
C1 1.0901 1.3286 1.3286 1.3286
H2 1.0901 1.9905 1.9905 1.9905
F3 1.3286 1.9905 2.1571 2.1571
F4 1.3286 1.9905 2.1571 2.1571
F5 1.3286 1.9905 2.1571 2.1571
Maximum atom distance is 2.1571Å between atoms F4 and F5.
picture of Methane, trifluoro-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
F3 C1 F4 108.544 F3 C1 F5 108.544
F4 C1 F5 108.544
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 F3 110.383 H2 C1 F4 110.383
H2 C1 F5 110.383

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