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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

B97D3/6-311+G(3df,2p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0901 -0.6459 0.0000   -0.4587 0.4636 0.0000
C2 -0.6310 0.7504 0.0000   0.9546 -0.2238 0.0000
Cl3 1.8549 -0.4598 0.0000   -1.7614 -0.7414 0.0000
F4 -0.2958 -1.3299 1.0914   -0.5586 1.2426 1.0914
F5 -0.2958 -1.3299 -1.0914   -0.5586 1.2426 -1.0914
F6 -1.9598 0.5596 0.0000   1.9051 0.7242 0.0000
F7 -0.2958 1.4495 1.0916   1.1043 -0.9844 1.0916
F8 -0.2958 1.4495 -1.0916   1.1043 -0.9844 -1.0916
Atom - Atom Distances (Å)
  C1 C2 Cl3 F4 F5 F6 F7 F8
C1 1.5716 1.7746 1.3446 1.3446 2.3782 2.3940 2.3940
C2 1.5716 2.7648 2.3730 2.3730 1.3425 1.3389 1.3389
Cl3 1.7746 2.7648 2.5640 2.5640 3.9486 3.0761 3.0761
F4 1.3446 2.3730 2.5640 2.1828 2.7441 2.7794 3.5342
F5 1.3446 2.3730 2.5640 2.1828 2.7441 3.5342 2.7794
F6 2.3782 1.3425 3.9486 2.7441 2.7441 2.1800 2.1800
F7 2.3940 1.3389 3.0761 2.7794 3.5342 2.1800 2.1831
F8 2.3940 1.3389 3.0761 3.5342 2.7794 2.1800 2.1831
Maximum atom distance is 3.9486Å 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 108.908 C1 C2 F7 110.481
C1 C2 F8 110.481 C2 C1 Cl3 111.320
C2 C1 F4 108.845 C2 C1 F5 108.845
Cl3 C1 F4 109.522 Cl3 C1 F5 109.522
F4 C1 F5 108.741 F6 C2 F7 108.851
F6 C2 F8 108.851 F7 C2 F8 109.232

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