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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

BLYP/STO-3G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.1346 -0.6798 0.0000   0.0247 0.1323 -0.6798
C2 -0.6313 0.8563 0.0000   -0.1157 -0.6206 0.8563
F3 1.5453 -0.5372 0.0000   0.2831 1.5191 -0.5372
F4 -0.2546 -1.4079 1.1546   1.0884 -0.4618 -1.4079
F5 -0.2546 -1.4079 -1.1546   -1.1817 -0.0387 -1.4079
F6 -0.2546 1.5804 -1.1562   -1.1833 -0.0384 1.5804
F7 -0.2546 1.5804 1.1562   1.0900 -0.4621 1.5804
H8 -1.7618 0.6720 0.0000   -0.3228 -1.7320 0.6720
Atom - Atom Distances (Å)
  C1 C2 F3 F4 F5 F6 F7 H8
C1 1.7164 1.4179 1.4195 1.4195 2.5684 2.5684 2.3289
C2 1.7164 2.5845 2.5694 2.5694 1.4153 1.4153 1.1454
F3 1.4179 2.5845 2.3089 2.3089 3.0101 3.0101 3.5213
F4 1.4195 2.5694 2.3089 2.3093 3.7776 2.9883 2.8162
F5 1.4195 2.5694 2.3089 2.3093 2.9883 3.7776 2.8162
F6 2.5684 1.4153 3.0101 3.7776 2.9883 2.3124 2.1056
F7 2.5684 1.4153 3.0101 2.9883 3.7776 2.3124 2.1056
H8 2.3289 1.1454 3.5213 2.8162 2.8162 2.1056 2.1056
Maximum atom distance is 3.7776Å 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 109.821 C1 C2 F7 109.821
C2 C1 F3 110.731 C2 C1 F4 109.679
C2 C1 F5 109.679 F3 C1 F4 108.926
F3 C1 F5 108.926 F4 C1 F5 108.866
F6 C2 F7 109.560
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 107.241 F6 C2 H8 110.184
F7 C2 H8 110.184

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