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 (pentafluoroethane) 1A' CS

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

MP4=FULL/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.1194 -0.5993 0.0000   0.0218 0.1174 -0.5993
C2 -0.6015 0.7431 0.0000   -0.1100 -0.5914 0.7431
F3 1.4372 -0.4376 0.0000   0.2629 1.4130 -0.4376
F4 -0.2324 -1.2946 1.0833   1.0225 -0.4266 -1.2946
F5 -0.2324 -1.2946 -1.0833   -1.1075 -0.0303 -1.2946
F6 -0.2324 1.4321 -1.0967   -1.1207 -0.0278 1.4321
F7 -0.2324 1.4321 1.0967   1.0357 -0.4291 1.4321
H8 -1.6772 0.6004 0.0000   -0.3068 -1.6489 0.6004
Atom - Atom Distances (Å)
  C1 C2 F3 F4 F5 F6 F7 H8
C1 1.5238 1.3278 1.3344 1.3344 2.3351 2.3351 2.1603
C2 1.5238 2.3560 2.3371 2.3371 1.3467 1.3467 1.0851
F3 1.3278 2.3560 2.1669 2.1669 2.7360 2.7360 3.2828
F4 1.3344 2.3371 2.1669 2.1665 3.4909 2.7266 2.6176
F5 1.3344 2.3371 2.1669 2.1665 2.7266 3.4909 2.6176
F6 2.3351 1.3467 2.7360 3.4909 2.7266 2.1933 1.9954
F7 2.3351 1.3467 2.7360 2.7266 3.4909 2.1933 1.9954
H8 2.1603 1.0851 3.2828 2.6176 2.6176 1.9954 1.9954
Maximum atom distance is 3.4909Å 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 108.724 C1 C2 F7 108.724
C2 C1 F3 111.239 C2 C1 F4 109.531
C2 C1 F5 109.531 F3 C1 F4 108.972
F3 C1 F5 108.972 F4 C1 F5 108.548
F6 C2 F7 109.045
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 110.676 F6 C2 H8 109.818
F7 C2 H8 109.818

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