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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

B2PLYP=FULL/STO-3G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.1266 -0.6534 0.0000   0.0230 0.1245 -0.6534
C2 -0.6210 0.8189 0.0000   -0.1128 -0.6106 0.8189
F3 1.5134 -0.5058 0.0000   0.2750 1.4882 -0.5058
F4 -0.2477 -1.3757 1.1342   1.0703 -0.4497 -1.3757
F5 -0.2477 -1.3757 -1.1342   -1.1603 -0.0375 -1.3757
F6 -0.2477 1.5379 -1.1387   -1.1647 -0.0367 1.5379
F7 -0.2477 1.5379 1.1387   1.0747 -0.4505 1.5379
H8 -1.7362 0.6396 0.0000   -0.3155 -1.7073 0.6396
Atom - Atom Distances (Å)
  C1 C2 F3 F4 F5 F6 F7 H8
C1 1.6513 1.3946 1.3958 1.3958 2.4978 2.4978 2.2676
C2 1.6513 2.5120 2.4984 2.4984 1.3974 1.3974 1.1296
F3 1.3946 2.5120 2.2681 2.2681 2.9283 2.9283 3.4455
F4 1.3958 2.4984 2.2681 2.2683 3.6953 2.9136 2.7501
F5 1.3958 2.4984 2.2681 2.2683 2.9136 3.6953 2.7501
F6 2.4978 1.3974 2.9283 3.6953 2.9136 2.2773 2.0783
F7 2.4978 1.3974 2.9283 2.9136 3.6953 2.2773 2.0783
H8 2.2676 1.1296 3.4455 2.7501 2.7501 2.0783 2.0783
Maximum atom distance is 3.6953Å 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 109.746 C1 C2 F7 109.746
C2 C1 F3 110.844 C2 C1 F4 109.876
C2 C1 F5 109.876 F3 C1 F4 108.752
F3 C1 F5 108.752 F4 C1 F5 108.697
F6 C2 F7 109.140
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 107.782 F6 C2 H8 110.206
F7 C2 H8 110.206

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