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

HSEh1PBE/6-31+G**


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 1.4324   0.0000 -0.0000 1.4324
F3 0.0000 1.2545 -0.1287   0.0000 1.2545 -0.1287
F4 1.0865 -0.6273 -0.1287   1.0865 -0.6273 -0.1287
F5 -1.0865 -0.6273 -0.1287   -1.0865 -0.6273 -0.1287
Atom - Atom Distances (Å)
  C1 H2 F3 F4 F5
C1 1.0919 1.3394 1.3394 1.3394
H2 1.0919 2.0028 2.0028 2.0028
F3 1.3394 2.0028 2.1729 2.1729
F4 1.3394 2.0028 2.1729 2.1729
F5 1.3394 2.0028 2.1729 2.1729
Maximum atom distance is 2.1729Å 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 108.417 F3 C1 F5 108.417
F4 C1 F5 108.417
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 F3 110.506 H2 C1 F4 110.506
H2 C1 F5 110.506

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