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

PBEPBE/6-311G*


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.3405   0.0000 0.0000 0.3405
H2 0.0000 0.0000 1.4405   0.0000 0.0000 1.4405
F3 0.0000 1.2667 -0.1290   1.2286 -0.3082 -0.1290
F4 1.0970 -0.6334 -0.1290   -0.3474 1.2181 -0.1290
F5 -1.0970 -0.6334 -0.1290   -0.8812 -0.9099 -0.1290
Atom - Atom Distances (Å)
  C1 H2 F3 F4 F5
C1 1.1000 1.3509 1.3509 1.3509
H2 1.1000 2.0169 2.0169 2.0169
F3 1.3509 2.0169 2.1940 2.1940
F4 1.3509 2.0169 2.1940 2.1940
F5 1.3509 2.0169 2.1940 2.1940
Maximum atom distance is 2.1940Å 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 108.593 F3 C1 F5 108.593
F4 C1 F5 108.593
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 F3 110.336 H2 C1 F4 110.336
H2 C1 F5 110.336

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