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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/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0986 -0.6262 0.0000   -0.4498 0.4467 0.0000
C2 -0.6236 0.7298 0.0000   0.9344 -0.2197 0.0000
Cl3 1.8436 -0.4420 0.0000   -1.7481 -0.7339 0.0000
F4 -0.2967 -1.3066 1.0932   -0.5334 1.2291 1.0932
F5 -0.2967 -1.3066 -1.0932   -0.5334 1.2291 -1.0932
F6 -1.9454 0.5158 0.0000   1.8738 0.7346 0.0000
F7 -0.2967 1.4316 1.0903   1.0860 -0.9789 1.0903
F8 -0.2967 1.4316 -1.0903   1.0860 -0.9789 -1.0903
Atom - Atom Distances (Å)
  C1 C2 Cl3 F4 F5 F6 F7 F8
C1 1.5363 1.7548 1.3470 1.3470 2.3414 2.3621 2.3621
C2 1.5363 2.7313 2.3342 2.3342 1.3391 1.3372 1.3372
Cl3 1.7548 2.7313 2.5542 2.5542 3.9083 3.0464 3.0464
F4 1.3470 2.3342 2.5542 2.1865 2.6897 2.7382 3.5022
F5 1.3470 2.3342 2.5542 2.1865 2.6897 3.5022 2.7382
F6 2.3414 1.3391 3.9083 2.6897 2.6897 2.1785 2.1785
F7 2.3621 1.3372 3.0464 2.7382 3.5022 2.1785 2.1805
F8 2.3621 1.3372 3.0464 3.5022 2.7382 2.1785 2.1805
Maximum atom distance is 3.9083Å 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 108.843 C1 C2 F7 110.388
C1 C2 F8 110.388 C2 C1 Cl3 112.013
C2 C1 F4 107.932 C2 C1 F5 107.932
Cl3 C1 F4 110.174 Cl3 C1 F5 110.174
F4 C1 F5 108.509 F6 C2 F7 108.975
F6 C2 F8 108.975 F7 C2 F8 109.241

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