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

mPW1PW91/3-21G*


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.3468   0.0000 0.0000 0.3468
H2 0.0000 0.0000 1.4325   0.0000 0.0000 1.4325
F3 0.0000 1.2759 -0.1301   -0.2099 1.2586 -0.1301
F4 1.1050 -0.6380 -0.1301   1.1949 -0.4475 -0.1301
F5 -1.1050 -0.6380 -0.1301   -0.9850 -0.8110 -0.1301
Atom - Atom Distances (Å)
  C1 H2 F3 F4 F5
C1 1.0857 1.3621 1.3621 1.3621
H2 1.0857 2.0173 2.0173 2.0173
F3 1.3621 2.0173 2.2100 2.2100
F4 1.3621 2.0173 2.2100 2.2100
F5 1.3621 2.0173 2.2100 2.2100
Maximum atom distance is 2.2100Å 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 108.430 F3 C1 F5 108.430
F4 C1 F5 108.430
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 F3 110.493 H2 C1 F4 110.493
H2 C1 F5 110.493

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