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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

HF/6-311G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0874 -0.6262 0.0000   -0.4498 0.4443 0.0000
C2 -0.6206 0.7367 0.0000   0.9405 -0.2083 0.0000
Cl3 1.8309 -0.4628 0.0000   -1.7356 -0.7445 0.0000
F4 -0.2975 -1.2892 1.0657   -0.5467 1.2048 1.0657
F5 -0.2975 -1.2892 -1.0657   -0.5467 1.2048 -1.0657
F6 -1.9130 0.5403 0.0000   1.8479 0.7328 0.0000
F7 -0.2975 1.4193 1.0644   1.0984 -0.9468 1.0644
F8 -0.2975 1.4193 -1.0644   1.0984 -0.9468 -1.0644
Atom - Atom Distances (Å)
  C1 C2 Cl3 F4 F5 F6 F7 F8
C1 1.5359 1.7511 1.3128 1.3128 2.3157 2.3377 2.3377
C2 1.5359 2.7293 2.3119 2.3119 1.3072 1.3051 1.3051
Cl3 1.7511 2.7293 2.5197 2.5197 3.8760 3.0340 3.0340
F4 1.3128 2.3119 2.5197 2.1315 2.6632 2.7085 3.4458
F5 1.3128 2.3119 2.5197 2.1315 2.6632 3.4458 2.7085
F6 2.3157 1.3072 3.8760 2.6632 2.6632 2.1250 2.1250
F7 2.3377 1.3051 3.0340 2.7085 3.4458 2.1250 2.1288
F8 2.3377 1.3051 3.0340 3.4458 2.7085 2.1250 2.1288
Maximum atom distance is 3.8760Å 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 108.809 C1 C2 F7 110.485
C1 C2 F8 110.485 C2 C1 Cl3 112.099
C2 C1 F4 108.240 C2 C1 F5 108.240
Cl3 C1 F4 109.819 Cl3 C1 F5 109.819
F4 C1 F5 108.538 F6 C2 F7 108.869
F6 C2 F8 108.869 F7 C2 F8 109.288

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