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/cc-pCVTZ


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.3408   0.0000 0.0000 0.3408
H2 0.0000 0.0000 1.4410   0.0000 0.0000 1.4410
F3 0.0000 1.2654 -0.1291   1.2150 0.3534 -0.1291
F4 1.0959 -0.6327 -0.1291   -0.9136 0.8755 -0.1291
F5 -1.0959 -0.6327 -0.1291   -0.3014 -1.2290 -0.1291
Atom - Atom Distances (Å)
  C1 H2 F3 F4 F5
C1 1.1002 1.3498 1.3498 1.3498
H2 1.1002 2.0165 2.0165 2.0165
F3 1.3498 2.0165 2.1917 2.1917
F4 1.3498 2.0165 2.1917 2.1917
F5 1.3498 2.0165 2.1917 2.1917
Maximum atom distance is 2.1917Å between atoms F3 and F4.
picture of Methane, trifluoro-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
F3 C1 F4 108.556 F3 C1 F5 108.556
F4 C1 F5 108.556
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 F3 110.372 H2 C1 F4 110.372
H2 C1 F5 110.372

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