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Geometry for CF3CHF2 (pentafluoroethane) 1A' CS

1910171554
InChI=1S/C2HF5/c3-1(4)2(5,6)7/h1H INChIKey=GTLACDSXYULKMZ-UHFFFAOYSA-N

B1B95/6-31G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.1181 -0.5985 0.0000   -0.6100 0.0000 0.0065
C2 -0.6028 0.7459 0.0000   0.8437 0.0000 -0.4561
F3 1.4364 -0.4371 0.0000   -0.6928 0.0000 1.3321
F4 -0.2315 -1.2940 1.0832   -1.2297 1.0832 -0.4645
F5 -0.2315 -1.2940 -1.0832   -1.2297 -1.0832 -0.4645
F6 -0.2315 1.4297 -1.0969   1.4479 -1.0969 0.0342
F7 -0.2315 1.4297 1.0969   1.4479 1.0969 0.0342
H8 -1.6860 0.6073 0.0000   0.9058 0.0000 -1.5463
Atom - Atom Distances (Å)
  C1 C2 F3 F4 F5 F6 F7 H8
C1 1.5255 1.3281 1.3339 1.3339 2.3321 2.3321 2.1699
C2 1.5255 2.3576 2.3393 2.3393 1.3449 1.3449 1.0920
F3 1.3281 2.3576 2.1655 2.1655 2.7331 2.7331 3.2924
F4 1.3339 2.3393 2.1655 2.1663 3.4887 2.7237 2.6275
F5 1.3339 2.3393 2.1655 2.1663 2.7237 3.4887 2.6275
F6 2.3321 1.3449 2.7331 3.4887 2.7237 2.1938 1.9988
F7 2.3321 1.3449 2.7331 2.7237 3.4887 2.1938 1.9988
H8 2.1699 1.0920 3.2924 2.6275 2.6275 1.9988 1.9988
Maximum atom distance is 3.4887Å between atoms F4 and F6.
picture of pentafluoroethane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 F6 108.516 C1 C2 F7 108.516
C2 C1 F3 111.227 C2 C1 F4 109.614
C2 C1 F5 109.614 F3 C1 F4 108.873
F3 C1 F5 108.873 F4 C1 F5 108.591
F6 C2 F7 109.297
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 110.911 F6 C2 H8 109.782
F7 C2 H8 109.782

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