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 CF3CHF2 (pentafluoroethane) 1A' CS

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

HF/6-311G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.1192 -0.5972 0.0000   -0.6090 0.0000 0.0066
C2 -0.5946 0.7445 0.0000   0.8416 0.0000 -0.4466
F3 1.4175 -0.4505 0.0000   -0.7050 0.0000 1.3097
F4 -0.2289 -1.2813 1.0645   -1.2168 1.0645 -0.4620
F5 -0.2289 -1.2813 -1.0645   -1.2168 -1.0645 -0.4620
F6 -0.2289 1.4237 -1.0783   1.4415 -1.0783 0.0385
F7 -0.2289 1.4237 1.0783   1.4415 1.0783 0.0385
H8 -1.6649 0.6072 0.0000   0.9048 0.0000 -1.5238
Atom - Atom Distances (Å)
  C1 C2 F3 F4 F5 F6 F7 H8
C1 1.5197 1.3066 1.3124 1.3124 2.3170 2.3170 2.1526
C2 1.5197 2.3401 2.3175 2.3175 1.3259 1.3259 1.0791
F3 1.3066 2.3401 2.1294 2.1294 2.7177 2.7177 3.2588
F4 1.3124 2.3175 2.1294 2.1291 3.4510 2.7051 2.6004
F5 1.3124 2.3175 2.1294 2.1291 2.7051 3.4510 2.6004
F6 2.3170 1.3259 2.7177 3.4510 2.7051 2.1566 1.9727
F7 2.3170 1.3259 2.7177 2.7051 3.4510 2.1566 1.9727
H8 2.1526 1.0791 3.2588 2.6004 2.6004 1.9727 1.9727
Maximum atom distance is 3.4510Å 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 108.831 C1 C2 F7 108.831
C2 C1 F3 111.563 C2 C1 F4 109.610
C2 C1 F5 109.610 F3 C1 F4 108.791
F3 C1 F5 108.791 F4 C1 F5 108.414
F6 C2 F7 108.839
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 110.706 F6 C2 H8 109.798
F7 C2 H8 109.798

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