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 SiHF3 (trifluorosilane) 1A1 C3V

1910171554
InChI=1S/F3HSi/c1-4(2)3/h4H INChIKey=WPPVEXTUHHUEIV-UHFFFAOYSA-N

mPW1PW91/6-31G(2df,p)


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
Si1 0.0000 0.0000 0.3210   0.0000 -0.0000 0.3210
H2 0.0000 0.0000 1.7831   0.0000 -0.0000 1.7831
F3 0.0000 1.4708 -0.2325   0.0000 1.4708 -0.2325
F4 1.2737 -0.7354 -0.2325   1.2737 -0.7354 -0.2325
F5 -1.2737 -0.7354 -0.2325   -1.2737 -0.7354 -0.2325
Atom - Atom Distances (Å)
  Si1 H2 F3 F4 F5
Si1 1.4621 1.5715 1.5715 1.5715
H2 1.4621 2.4951 2.4951 2.4951
F3 1.5715 2.4951 2.5474 2.5474
F4 1.5715 2.4951 2.5474 2.5474
F5 1.5715 2.4951 2.5474 2.5474
Maximum atom distance is 2.5474Å between atoms F3 and F4.
picture of trifluorosilane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
F3 Si1 F4 108.296 F3 Si1 F5 108.296
F4 Si1 F5 108.296
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 Si1 F3 110.623 H2 Si1 F4 110.623
H2 Si1 F5 110.623

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