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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

BLYP/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0856 -0.6454 0.0000   -0.4501 0.4704 0.0000
C2 -0.6356 0.7496 0.0000   0.9556 -0.2297 0.0000
Cl3 1.8782 -0.4575 0.0000   -1.7859 -0.7398 0.0000
F4 -0.3011 -1.3368 1.1003   -0.5463 1.2567 1.1003
F5 -0.3011 -1.3368 -1.1003   -0.5463 1.2567 -1.1003
F6 -1.9767 0.5538 0.0000   1.9223 0.7201 0.0000
F7 -0.3011 1.4572 1.1009   1.1034 -0.9983 1.1009
F8 -0.3011 1.4572 -1.1009   1.1034 -0.9983 -1.1009
Atom - Atom Distances (Å)
  C1 C2 Cl3 F4 F5 F6 F7 F8
C1 1.5704 1.8024 1.3558 1.3558 2.3856 2.4047 2.4047
C2 1.5704 2.7886 2.3824 2.3824 1.3553 1.3508 1.3508
Cl3 1.8024 2.7886 2.5948 2.5948 3.9853 3.1027 3.1027
F4 1.3558 2.3824 2.5948 2.2006 2.7555 2.7940 3.5569
F5 1.3558 2.3824 2.5948 2.2006 2.7555 3.5569 2.7940
F6 2.3856 1.3553 3.9853 2.7555 2.7555 2.1990 2.1990
F7 2.4047 1.3508 3.1027 2.7940 3.5569 2.1990 2.2018
F8 2.4047 1.3508 3.1027 3.5569 2.7940 2.1990 2.2018
Maximum atom distance is 3.9853Å 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 110.585
C1 C2 F8 110.585 C2 C1 Cl3 111.353
C2 C1 F4 108.787 C2 C1 F5 108.787
Cl3 C1 F4 109.682 Cl3 C1 F5 109.682
F4 C1 F5 108.494 F6 C2 F7 108.708
F6 C2 F8 108.708 F7 C2 F8 109.178

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