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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

CCSD(T)=FULL/TZVP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.1211 -0.6045 0.0000   -0.6165 0.0000 0.0072
C2 -0.6029 0.7526 0.0000   0.8511 0.0000 -0.4532
F3 1.4429 -0.4542 0.0000   -0.7133 0.0000 1.3340
F4 -0.2336 -1.3007 1.0847   -1.2351 1.0847 -0.4702
F5 -0.2336 -1.3007 -1.0847   -1.2351 -1.0847 -0.4702
F6 -0.2336 1.4445 -1.0984   1.4628 -1.0984 0.0376
F7 -0.2336 1.4445 1.0984   1.4628 1.0984 0.0376
H8 -1.6852 0.6116 0.0000   0.9127 0.0000 -1.5430
Atom - Atom Distances (Å)
  C1 C2 F3 F4 F5 F6 F7 H8
C1 1.5381 1.3303 1.3369 1.3369 2.3518 2.3518 2.1775
C2 1.5381 2.3751 2.3514 2.3514 1.3497 1.3497 1.0915
F3 1.3303 2.3751 2.1689 2.1689 2.7608 2.7608 3.3047
F4 1.3369 2.3514 2.1689 2.1695 3.5075 2.7453 2.6345
F5 1.3369 2.3514 2.1689 2.1695 2.7453 3.5075 2.6345
F6 2.3518 1.3497 2.7608 3.5075 2.7453 2.1968 2.0018
F7 2.3518 1.3497 2.7608 2.7453 3.5075 2.1968 2.0018
H8 2.1775 1.0915 3.3047 2.6345 2.6345 2.0018 2.0018
Maximum atom distance is 3.5075Å 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 108.880 C1 C2 F7 108.880
C2 C1 F3 111.589 C2 C1 F4 109.548
C2 C1 F5 109.548 F3 C1 F4 108.814
F3 C1 F5 108.814 F4 C1 F5 108.469
F6 C2 F7 108.942
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 110.656 F6 C2 H8 109.725
F7 C2 H8 109.725

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