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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

B3PW91/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0824 -0.6395 0.0000   -0.4303 0.4802 0.0000
C2 -0.6268 0.7402 0.0000   0.9359 -0.2546 0.0000
Cl3 1.8432 -0.4445 0.0000   -1.7706 -0.6784 0.0000
F4 -0.2948 -1.3118 1.0810   -0.5005 1.2478 1.0810
F5 -0.2948 -1.3118 -1.0810   -0.5005 1.2478 -1.0810
F6 -1.9395 0.5402 0.0000   1.9041 0.6541 0.0000
F7 -0.2948 1.4279 1.0810   1.0522 -1.0094 1.0810
F8 -0.2948 1.4279 -1.0810   1.0522 -1.0094 -1.0810
Atom - Atom Distances (Å)
  C1 C2 Cl3 F4 F5 F6 F7 F8
C1 1.5513 1.7716 1.3277 1.3277 2.3409 2.3633 2.3633
C2 1.5513 2.7394 2.3429 2.3429 1.3278 1.3235 1.3235
Cl3 1.7716 2.7394 2.5479 2.5479 3.9088 3.0407 3.0407
F4 1.3277 2.3429 2.5479 2.1619 2.7024 2.7397 3.4900
F5 1.3277 2.3429 2.5479 2.1619 2.7024 3.4900 2.7397
F6 2.3409 1.3278 3.9088 2.7024 2.7024 2.1591 2.1591
F7 2.3633 1.3235 3.0407 2.7397 3.4900 2.1591 2.1620
F8 2.3633 1.3235 3.0407 3.4900 2.7397 2.1591 2.1620
Maximum atom distance is 3.9088Å 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 108.539 C1 C2 F7 110.332
C1 C2 F8 110.332 C2 C1 Cl3 110.884
C2 C1 F4 108.689 C2 C1 F5 108.689
Cl3 C1 F4 109.763 Cl3 C1 F5 109.763
F4 C1 F5 109.014 F6 C2 F7 109.041
F6 C2 F8 109.041 F7 C2 F8 109.524

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