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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

wB97X-D/TZVP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0859 -0.6434 0.0000   -0.4565 0.4615 0.0000
C2 -0.6292 0.7506 0.0000   0.9546 -0.2192 0.0000
Cl3 1.8485 -0.4657 0.0000   -1.7554 -0.7434 0.0000
F4 -0.2967 -1.3189 1.0820   -0.5588 1.2309 1.0820
F5 -0.2967 -1.3189 -1.0820   -0.5588 1.2309 -1.0820
F6 -1.9428 0.5609 0.0000   1.8880 0.7243 0.0000
F7 -0.2967 1.4425 1.0800   1.1066 -0.9717 1.0800
F8 -0.2967 1.4425 -1.0800   1.1066 -0.9717 -1.0800
Atom - Atom Distances (Å)
  C1 C2 Cl3 F4 F5 F6 F7 F8
C1 1.5667 1.7716 1.3317 1.3317 2.3592 2.3799 2.3799
C2 1.5667 2.7602 2.3588 2.3588 1.3272 1.3251 1.3251
Cl3 1.7716 2.7602 2.5496 2.5496 3.9279 3.0675 3.0675
F4 1.3317 2.3588 2.5496 2.1641 2.7229 2.7614 3.5071
F5 1.3317 2.3588 2.5496 2.1641 2.7229 3.5071 2.7614
F6 2.3592 1.3272 3.9279 2.7229 2.7229 2.1572 2.1572
F7 2.3799 1.3251 3.0675 2.7614 3.5071 2.1572 2.1601
F8 2.3799 1.3251 3.0675 3.5071 2.7614 2.1572 2.1601
Maximum atom distance is 3.9279Å 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 108.939 C1 C2 F7 110.492
C1 C2 F8 110.492 C2 C1 Cl3 111.398
C2 C1 F4 108.674 C2 C1 F5 108.674
Cl3 C1 F4 109.675 Cl3 C1 F5 109.675
F4 C1 F5 108.690 F6 C2 F7 108.845
F6 C2 F8 108.845 F7 C2 F8 109.190

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