return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for CF3CF2Cl (pentafluorochloroethane) 1A' CS

1910171554
InChI=1S/C2ClF5/c3-1(4,5)2(6,7)8 INChIKey=RFCAUADVODFSLZ-UHFFFAOYSA-N

MP2/STO-3G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0572 -0.7066 0.0000   -0.4593 0.5400 0.0000
C2 -0.6660 0.7842 0.0000   0.9987 -0.2473 0.0000
Cl3 1.9176 -0.4251 0.0000   -1.8046 -0.7755 0.0000
F4 -0.2927 -1.4252 1.1241   -0.5952 1.3277 1.1241
F5 -0.2927 -1.4252 -1.1241   -0.5952 1.3277 -1.1241
F6 -2.0456 0.6179 0.0000   2.0211 0.6938 0.0000
F7 -0.2927 1.4919 1.1314   1.1092 -1.0397 1.1314
F8 -0.2927 1.4919 -1.1314   1.1092 -1.0397 -1.1314
Atom - Atom Distances (Å)
  C1 C2 Cl3 F4 F5 F6 F7 F8
C1 1.6570 1.8816 1.3793 1.3793 2.4851 2.4972 2.4972
C2 1.6570 2.8526 2.5069 2.5069 1.3896 1.3857 1.3857
Cl3 1.8816 2.8526 2.6738 2.6738 4.0981 3.1369 3.1369
F4 1.3793 2.5069 2.6738 2.2482 2.9173 2.9172 3.6874
F5 1.3793 2.5069 2.6738 2.2482 2.9173 3.6874 2.9172
F6 2.4851 1.3896 4.0981 2.9173 2.9173 2.2620 2.2620
F7 2.4972 1.3857 3.1369 2.9172 3.6874 2.2620 2.2628
F8 2.4972 1.3857 3.1369 3.6874 2.9172 2.2620 2.2628
Maximum atom distance is 4.0981Å 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 109.000 C1 C2 F7 109.994
C1 C2 F8 109.994 C2 C1 Cl3 107.272
C2 C1 F4 110.982 C2 C1 F5 110.982
Cl3 C1 F4 109.194 Cl3 C1 F5 109.194
F4 C1 F5 109.171 F6 C2 F7 109.183
F6 C2 F8 109.183 F7 C2 F8 109.466

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