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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

B1B95/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0959 -0.6333 0.0000   -0.4510 0.4548 0.0000
C2 -0.6237 0.7380 0.0000   0.9389 -0.2280 0.0000
Cl3 1.8379 -0.4523 0.0000   -1.7509 -0.7189 0.0000
F4 -0.2950 -1.3111 1.0840   -0.5352 1.2327 1.0840
F5 -0.2950 -1.3111 -1.0840   -0.5352 1.2327 -1.0840
F6 -1.9398 0.5377 0.0000   1.8835 0.7101 0.0000
F7 -0.2950 1.4345 1.0837   1.0844 -0.9844 1.0837
F8 -0.2950 1.4345 -1.0837   1.0844 -0.9844 -1.0837
Atom - Atom Distances (Å)
  C1 C2 Cl3 F4 F5 F6 F7 F8
C1 1.5486 1.7514 1.3369 1.3369 2.3484 2.3671 2.3671
C2 1.5486 2.7343 2.3413 2.3413 1.3313 1.3296 1.3296
Cl3 1.7514 2.7343 2.5420 2.5420 3.9053 3.0469 3.0469
F4 1.3369 2.3413 2.5420 2.1680 2.7015 2.7456 3.4982
F5 1.3369 2.3413 2.5420 2.1680 2.7015 3.4982 2.7456
F6 2.3484 1.3313 3.9053 2.7015 2.7015 2.1643 2.1643
F7 2.3671 1.3296 3.0469 2.7456 3.4982 2.1643 2.1675
F8 2.3671 1.3296 3.0469 3.4982 2.7456 2.1643 2.1675
Maximum atom distance is 3.9053Å 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 109.033 C1 C2 F7 110.429
C1 C2 F8 110.429 C2 C1 Cl3 111.756
C2 C1 F4 108.246 C2 C1 F5 108.246
Cl3 C1 F4 110.071 Cl3 C1 F5 110.071
F4 C1 F5 108.359 F6 C2 F7 108.860
F6 C2 F8 108.860 F7 C2 F8 109.196

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