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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

PBEPBEultrafine/aug-cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.1217 -0.6064 0.0000   -0.6185 0.0000 0.0076
C2 -0.6108 0.7561 0.0000   0.8559 0.0000 -0.4607
F3 1.4651 -0.4548 0.0000   -0.7175 0.0000 1.3559
F4 -0.2372 -1.3178 1.1020   -1.2514 1.1020 -0.4765
F5 -0.2372 -1.3178 -1.1020   -1.2514 -1.1020 -0.4765
F6 -0.2372 1.4608 -1.1145   1.4795 -1.1145 0.0366
F7 -0.2372 1.4608 1.1145   1.4795 1.1145 0.0366
H8 -1.7105 0.6216 0.0000   0.9268 0.0000 -1.5663
Atom - Atom Distances (Å)
  C1 C2 F3 F4 F5 F6 F7 H8
C1 1.5470 1.3519 1.3599 1.3599 2.3758 2.3758 2.2057
C2 1.5470 2.4033 2.3781 2.3781 1.3704 1.3704 1.1079
F3 1.3519 2.4033 2.2039 2.2039 2.7945 2.7945 3.3530
F4 1.3599 2.3781 2.2039 2.2039 3.5543 2.7786 2.6732
F5 1.3599 2.3781 2.2039 2.2039 2.7786 3.5543 2.6732
F6 2.3758 1.3704 2.7945 3.5543 2.7786 2.2289 2.0290
F7 2.3758 1.3704 2.7945 2.7786 3.5543 2.2289 2.0290
H8 2.2057 1.1079 3.3530 2.6732 2.6732 2.0290 2.0290
Maximum atom distance is 3.5543Å 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 108.893 C1 C2 F7 108.893
C2 C1 F3 111.820 C2 C1 F4 109.620
C2 C1 F5 109.620 F3 C1 F4 108.722
F3 C1 F5 108.722 F4 C1 F5 108.260
F6 C2 F7 108.822
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 111.288 F6 C2 H8 109.452
F7 C2 H8 109.452

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