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 CD3F (methylfluoride-d3) 1A1 C3V

1910171554
InChI=1S/CH3F/c1-2/h1H3/i1D3 INChIKey=NBVXSUQYWXRMNV-FIBGUPNXSA-N

CCD/aug-cc-pVDZ


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 -0.6425   0.0000 -0.6425 0.0000
F2 0.0000 0.0000 0.7590   0.0000 0.7590 0.0000
H3 0.0000 1.0440 -0.9918   1.0440 -0.9918 0.0000
H4 0.9042 -0.5220 -0.9918   -0.5220 -0.9918 0.9042
H5 -0.9042 -0.5220 -0.9918   -0.5220 -0.9918 -0.9042
Atom - Atom Distances (Å)
  C1 F2 H3 H4 H5
C1 1.4015 1.1009 1.1009 1.1009
F2 1.4015 2.0385 2.0385 2.0385
H3 1.1009 2.0385 1.8083 1.8083
H4 1.1009 2.0385 1.8083 1.8083
H5 1.1009 2.0385 1.8083 1.8083
Maximum atom distance is 2.0385Å between atoms F2 and H4.
picture of methylfluoride-d3
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
F2 C1 D3 108.499 F2 C1 D4 108.499
F2 C1 D5 108.499 D3 C1 D4 110.426
D3 C1 D5 110.426 D4 C1 D5 110.426

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