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

CCSD(T)/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.1172 -0.5972 0.0000   -0.6085 0.0000 0.0072
C2 -0.6108 0.7415 0.0000   0.8398 0.0000 -0.4664
F3 1.4454 -0.4250 0.0000   -0.6797 0.0000 1.3446
F4 -0.2319 -1.3010 1.0927   -1.2376 1.0927 -0.4636
F5 -0.2319 -1.3010 -1.0927   -1.2376 -1.0927 -0.4636
F6 -0.2319 1.4318 -1.1083   1.4501 -1.1083 0.0311
F7 -0.2319 1.4318 1.1083   1.4501 1.1083 0.0311
H8 -1.6978 0.6061 0.0000   0.9034 0.0000 -1.5601
Atom - Atom Distances (Å)
  C1 C2 F3 F4 F5 F6 F7 H8
C1 1.5238 1.3393 1.3458 1.3458 2.3381 2.3381 2.1777
C2 1.5238 2.3640 2.3472 2.3472 1.3595 1.3595 1.0955
F3 1.3393 2.3640 2.1851 2.1851 2.7367 2.7367 3.3080
F4 1.3458 2.3472 2.1851 2.1853 3.5089 2.7329 2.6420
F5 1.3458 2.3472 2.1851 2.1853 2.7329 3.5089 2.6420
F6 2.3381 1.3595 2.7367 3.5089 2.7329 2.2166 2.0147
F7 2.3381 1.3595 2.7367 2.7329 3.5089 2.2166 2.0147
H8 2.1777 1.0955 3.3080 2.6420 2.6420 2.0147 2.0147
Maximum atom distance is 3.5089Å 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 108.235 C1 C2 F7 108.235
C2 C1 F3 111.150 C2 C1 F4 109.604
C2 C1 F5 109.604 F3 C1 F4 108.936
F3 C1 F5 108.936 F4 C1 F5 108.563
F6 C2 F7 109.217
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 111.435 F6 C2 H8 109.834
F7 C2 H8 109.834

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