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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

B3LYP/CEP-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.1242 -0.6125 0.0000   -0.6249 0.0000 0.0077
C2 -0.6111 0.7667 0.0000   0.8672 0.0000 -0.4573
F3 1.4626 -0.4682 0.0000   -0.7329 0.0000 1.3495
F4 -0.2371 -1.3183 1.0970   -1.2509 1.0970 -0.4790
F5 -0.2371 -1.3183 -1.0970   -1.2509 -1.0970 -0.4790
F6 -0.2371 1.4661 -1.1104   1.4846 -1.1104 0.0407
F7 -0.2371 1.4661 1.1104   1.4846 1.1104 0.0407
H8 -1.7062 0.6284 0.0000   0.9358 0.0000 -1.5590
Atom - Atom Distances (Å)
  C1 C2 F3 F4 F5 F6 F7 H8
C1 1.5629 1.3461 1.3535 1.3535 2.3841 2.3841 2.2114
C2 1.5629 2.4135 2.3854 2.3854 1.3645 1.3645 1.1038
F3 1.3461 2.4135 2.1943 2.1943 2.8041 2.8041 3.3532
F4 1.3535 2.3854 2.1943 2.1940 3.5532 2.7844 2.6742
F5 1.3535 2.3854 2.1943 2.1940 2.7844 3.5532 2.6742
F6 2.3841 1.3645 2.8041 3.5532 2.7844 2.2208 2.0231
F7 2.3841 1.3645 2.8041 2.7844 3.5532 2.2208 2.0231
H8 2.2114 1.1038 3.3532 2.6742 2.6742 2.0231 2.0231
Maximum atom distance is 3.5532Å 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 108.866 C1 C2 F7 108.866
C2 C1 F3 111.908 C2 C1 F4 109.544
C2 C1 F5 109.544 F3 C1 F4 108.742
F3 C1 F5 108.742 F4 C1 F5 108.285
F6 C2 F7 108.928
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 110.867 F6 C2 H8 109.640
F7 C2 H8 109.640

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