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

HF/6-311+G(3df,2p)


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.3316   0.0000 0.0000 0.3316
H2 0.0000 0.0000 1.4089   0.0000 0.0000 1.4089
F3 0.0000 1.2257 -0.1259   -0.2411 1.2018 -0.1259
F4 1.0615 -0.6129 -0.1259   1.1613 -0.3921 -0.1259
F5 -1.0615 -0.6129 -0.1259   -0.9202 -0.8097 -0.1259
Atom - Atom Distances (Å)
  C1 H2 F3 F4 F5
C1 1.0772 1.3083 1.3083 1.3083
H2 1.0772 1.9641 1.9641 1.9641
F3 1.3083 1.9641 2.1230 2.1230
F4 1.3083 1.9641 2.1230 2.1230
F5 1.3083 1.9641 2.1230 2.1230
Maximum atom distance is 2.1230Å 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 108.457 F3 C1 F5 108.457
F4 C1 F5 108.457
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 F3 110.467 H2 C1 F4 110.467
H2 C1 F5 110.467

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