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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

B3LYP/TZVP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0862 -0.6425 0.0000   -0.4512 0.4654 0.0000
C2 -0.6317 0.7454 0.0000   0.9511 -0.2239 0.0000
Cl3 1.8612 -0.4551 0.0000   -1.7672 -0.7403 0.0000
F4 -0.2992 -1.3231 1.0875   -0.5458 1.2418 1.0875
F5 -0.2992 -1.3231 -1.0875   -0.5458 1.2418 -1.0875
F6 -1.9549 0.5518 0.0000   1.9001 0.7182 0.0000
F7 -0.2992 1.4427 1.0877   1.0981 -0.9823 1.0877
F8 -0.2992 1.4427 -1.0877   1.0981 -0.9823 -1.0877
Atom - Atom Distances (Å)
  C1 C2 Cl3 F4 F5 F6 F7 F8
C1 1.5625 1.7848 1.3396 1.3396 2.3649 2.3831 2.3831
C2 1.5625 2.7669 2.3604 2.3604 1.3373 1.3341 1.3341
Cl3 1.7848 2.7669 2.5697 2.5697 3.9467 3.0744 3.0744
F4 1.3396 2.3604 2.5697 2.1751 2.7275 2.7657 3.5186
F5 1.3396 2.3604 2.5697 2.1751 2.7275 3.5186 2.7657
F6 2.3649 1.3373 3.9467 2.7275 2.7275 2.1721 2.1721
F7 2.3831 1.3341 3.0744 2.7657 3.5186 2.1721 2.1754
F8 2.3831 1.3341 3.0744 3.5186 2.7657 2.1721 2.1754
Maximum atom distance is 3.9467Å 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 109.032 C1 C2 F7 110.470
C1 C2 F8 110.470 C2 C1 Cl3 111.327
C2 C1 F4 108.606 C2 C1 F5 108.606
Cl3 C1 F4 109.844 Cl3 C1 F5 109.844
F4 C1 F5 108.553 F6 C2 F7 108.799
F6 C2 F8 108.799 F7 C2 F8 109.233

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