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

HSEh1PBE/3-21G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0919 -0.6314 0.0000   -0.4501 0.4523 0.0000
C2 -0.6273 0.7135 0.0000   0.9289 -0.1991 0.0000
Cl3 1.8373 -0.3934 0.0000   -1.7098 -0.7790 0.0000
F4 -0.2860 -1.3270 1.1135   -0.5611 1.2361 1.1135
F5 -0.2860 -1.3270 -1.1135   -0.5611 1.2361 -1.1135
F6 -1.9696 0.5049 0.0000   1.8825 0.7683 0.0000
F7 -0.2860 1.4187 1.1057   1.0751 -0.9689 1.1057
F8 -0.2860 1.4187 -1.1057   1.0751 -0.9689 -1.1057
Atom - Atom Distances (Å)
  C1 C2 Cl3 F4 F5 F6 F7 F8
C1 1.5252 1.7616 1.3662 1.3662 2.3539 2.3598 2.3598
C2 1.5252 2.7017 2.3495 2.3495 1.3584 1.3552 1.3552
Cl3 1.7616 2.7017 2.5730 2.5730 3.9114 3.0025 3.0025
F4 1.3662 2.3495 2.5730 2.2271 2.7259 2.7458 3.5305
F5 1.3662 2.3495 2.5730 2.2271 2.7259 3.5305 2.7458
F6 2.3539 1.3584 3.9114 2.7259 2.7259 2.2118 2.2118
F7 2.3598 1.3552 3.0025 2.7458 3.5305 2.2118 2.2114
F8 2.3598 1.3552 3.0025 3.5305 2.7458 2.2118 2.2114
Maximum atom distance is 3.9114Å 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 109.302 C1 C2 F7 109.886
C1 C2 F8 109.886 C2 C1 Cl3 110.368
C2 C1 F4 108.574 C2 C1 F5 108.574
Cl3 C1 F4 110.051 Cl3 C1 F5 110.051
F4 C1 F5 109.184 F6 C2 F7 109.195
F6 C2 F8 109.195 F7 C2 F8 109.359

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