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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

MP2/LANL2DZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.1216 -0.6024 0.0000   0.0225 0.1195 -0.6024
C2 -0.6358 0.7549 0.0000   -0.1177 -0.6248 0.7549
F3 1.5150 -0.4547 0.0000   0.2803 1.4888 -0.4547
F4 -0.2452 -1.3522 1.1400   1.0750 -0.4519 -1.3522
F5 -0.2452 -1.3522 -1.1400   -1.1657 -0.0300 -1.3522
F6 -0.2452 1.4939 -1.1555   -1.1809 -0.0271 1.4939
F7 -0.2452 1.4939 1.1555   1.0902 -0.4547 1.4939
H8 -1.7235 0.6274 0.0000   -0.3189 -1.6937 0.6274
Atom - Atom Distances (Å)
  C1 C2 F3 F4 F5 F6 F7 H8
C1 1.5543 1.4012 1.4130 1.4130 2.4216 2.4216 2.2174
C2 1.5543 2.4676 2.4274 2.4274 1.4261 1.4261 1.0951
F3 1.4012 2.4676 2.2811 2.2811 2.8689 2.8689 3.4145
F4 1.4130 2.4274 2.2811 2.2801 3.6564 2.8461 2.7210
F5 1.4130 2.4274 2.2811 2.2801 2.8461 3.6564 2.7210
F6 2.4216 1.4261 2.8689 3.6564 2.8461 2.3110 2.0667
F7 2.4216 1.4261 2.8689 2.8461 3.6564 2.3110 2.0667
H8 2.2174 1.0951 3.4145 2.7210 2.7210 2.0667 2.0667
Maximum atom distance is 3.6564Å 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 108.602 C1 C2 F7 108.602
C2 C1 F3 113.116 C2 C1 F4 109.688
C2 C1 F5 109.688 F3 C1 F4 108.305
F3 C1 F5 108.305 F4 C1 F5 107.576
F6 C2 F7 108.235
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 112.478 F6 C2 H8 109.415
F7 C2 H8 109.415

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