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/daug-cc-pVTZ


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.3327   0.0000 -0.0000 0.3327
H2 0.0000 0.0000 1.4095   0.0000 -0.0000 1.4095
F3 0.0000 1.2282 -0.1261   0.0000 1.2282 -0.1261
F4 1.0637 -0.6141 -0.1261   1.0637 -0.6141 -0.1261
F5 -1.0637 -0.6141 -0.1261   -1.0637 -0.6141 -0.1261
Atom - Atom Distances (Å)
  C1 H2 F3 F4 F5
C1 1.0767 1.3111 1.3111 1.3111
H2 1.0767 1.9664 1.9664 1.9664
F3 1.3111 1.9664 2.1273 2.1273
F4 1.3111 1.9664 2.1273 2.1273
F5 1.3111 1.9664 2.1273 2.1273
Maximum atom distance is 2.1273Å 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 108.438 F3 C1 F5 108.438
F4 C1 F5 108.438
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 F3 110.486 H2 C1 F4 110.486
H2 C1 F5 110.486

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