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Geometry for CF3CF2Cl (pentafluorochloroethane) 1A' CS

1910171554
InChI=1S/C2ClF5/c3-1(4,5)2(6,7)8 INChIKey=RFCAUADVODFSLZ-UHFFFAOYSA-N

QCISD/6-311G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0944 -0.6318 0.0000   -0.4459 0.4575 0.0000
C2 -0.6237 0.7355 0.0000   0.9360 -0.2321 0.0000
Cl3 1.8408 -0.4480 0.0000   -1.7554 -0.7126 0.0000
F4 -0.2966 -1.3074 1.0848   -0.5237 1.2342 1.0848
F5 -0.2966 -1.3074 -1.0848   -0.5237 1.2342 -1.0848
F6 -1.9378 0.5319 0.0000   1.8831 0.7012 0.0000
F7 -0.2966 1.4300 1.0829   1.0766 -0.9869 1.0829
F8 -0.2966 1.4300 -1.0829   1.0766 -0.9869 -1.0829
Atom - Atom Distances (Å)
  C1 C2 Cl3 F4 F5 F6 F7 F8
C1 1.5444 1.7561 1.3364 1.3364 2.3417 2.3615 2.3615
C2 1.5444 2.7340 2.3361 2.3361 1.3297 1.3274 1.3274
Cl3 1.7561 2.7340 2.5463 2.5463 3.9035 3.0443 3.0443
F4 1.3364 2.3361 2.5463 2.1696 2.6932 2.7375 3.4918
F5 1.3364 2.3361 2.5463 2.1696 2.6932 3.4918 2.7375
F6 2.3417 1.3297 3.9035 2.6932 2.6932 2.1616 2.1616
F7 2.3615 1.3274 3.0443 2.7375 3.4918 2.1616 2.1657
F8 2.3615 1.3274 3.0443 3.4918 2.7375 2.1616 2.1657
Maximum atom distance is 3.9035Å between atoms Cl3 and F6.
picture of pentafluorochloroethane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 F6 108.901 C1 C2 F7 110.404
C1 C2 F8 110.404 C2 C1 Cl3 111.700
C2 C1 F4 108.154 C2 C1 F5 108.154
Cl3 C1 F4 110.111 Cl3 C1 F5 110.111
F4 C1 F5 108.524 F6 C2 F7 108.885
F6 C2 F8 108.885 F7 C2 F8 109.328

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