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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

LSDA/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.1178 -0.5971 0.0000   0.0215 0.1158 -0.5971
C2 -0.6008 0.7422 0.0000   -0.1096 -0.5907 0.7422
F3 1.4312 -0.4309 0.0000   0.2611 1.4072 -0.4309
F4 -0.2302 -1.2901 1.0805   1.0203 -0.4234 -1.2901
F5 -0.2302 -1.2901 -1.0805   -1.1043 -0.0292 -1.2901
F6 -0.2302 1.4241 -1.0918   -1.1154 -0.0271 1.4241
F7 -0.2302 1.4241 1.0918   1.0315 -0.4255 1.4241
H8 -1.6968 0.5959 0.0000   -0.3096 -1.6683 0.5959
Atom - Atom Distances (Å)
  C1 C2 F3 F4 F5 F6 F7 H8
C1 1.5199 1.3239 1.3299 1.3299 2.3234 2.3234 2.1717
C2 1.5199 2.3463 2.3313 2.3313 1.3395 1.3395 1.1057
F3 1.3239 2.3463 2.1600 2.1600 2.7190 2.7190 3.2922
F4 1.3299 2.3313 2.1600 2.1610 3.4764 2.7142 2.6221
F5 1.3299 2.3313 2.1600 2.1610 2.7142 3.4764 2.6221
F6 2.3234 1.3395 2.7190 3.4764 2.7142 2.1836 2.0072
F7 2.3234 1.3395 2.7190 2.7142 3.4764 2.1836 2.0072
H8 2.1717 1.1057 3.2922 2.6221 2.6221 2.0072 2.0072
Maximum atom distance is 3.4764Å 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 108.527 C1 C2 F7 108.527
C2 C1 F3 111.002 C2 C1 F4 109.598
C2 C1 F5 109.598 F3 C1 F4 108.967
F3 C1 F5 108.967 F4 C1 F5 108.668
F6 C2 F7 109.187
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 110.612 F6 C2 H8 109.975
F7 C2 H8 109.975

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