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Geometry for CF2ClCFCl2 (Ethane, 1,1,2-trichloro-1,2,2-trifluoro-) 1A C1

1910171554
InChI=1S/C2Cl3F3/c3-1(4,6)2(5,7)8 INChIKey=AJDIZQLSFPQPEY-UHFFFAOYSA-N

PBEPBE/Def2TZVPP


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.5984 0.2264 0.2696   -0.5964 0.2306 0.2703
C2 -0.7292 -0.5190 -0.1971   0.7258 -0.5237 -0.1971
F3 0.4923 0.3110 1.6369   -0.4863 0.3195 1.6370
Cl4 1.9650 -0.8678 -0.0858   -1.9700 -0.8573 -0.0777
Cl5 0.7807 1.7017 -0.4084   -0.7724 1.7045 -0.4125
Cl6 -2.1807 0.3980 0.1947   2.1833 0.3868 0.1876
F7 -0.6789 -0.7244 -1.5247   0.6710 -0.7335 -1.5239
F8 -0.7935 -1.7186 0.4054   0.7851 -1.7214 0.4095
Atom - Atom Distances (Å)
  C1 C2 F3 Cl4 Cl5 Cl6 F7 F8
C1 1.5924 1.3740 1.7864 1.6339 2.7853 2.3989 2.3955
C2 1.5924 2.3546 2.7190 2.6937 1.7610 1.3444 1.3439
F3 1.3740 2.3546 2.5547 2.4901 3.0384 3.5270 2.6998
Cl4 1.7864 2.7190 2.5547 2.8477 4.3437 3.0136 2.9282
Cl5 1.6339 2.6937 2.4901 2.8477 3.2913 3.0435 3.8521
Cl6 2.7853 1.7610 3.0384 4.3437 3.2913 2.5439 2.5394
F7 2.3989 1.3444 3.5270 3.0136 3.0435 2.5439 2.1742
F8 2.3955 1.3439 2.6998 2.9282 3.8521 2.5394 2.1742
Maximum atom distance is 4.3437Å between atoms Cl4 and Cl6.
picture of Ethane, 1,1,2-trichloro-1,2,2-trifluoro-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 Cl6 112.221 C1 C2 F7 109.253
C1 C2 F8 109.046 C2 C1 F3 104.836
C2 C1 Cl4 107.025 C2 C1 Cl5 113.211
F3 C1 Cl4 107.144 F3 C1 Cl5 111.463
Cl4 C1 Cl5 112.653 Cl6 C2 F7 109.270
Cl6 C2 F8 109.006 F7 C2 F8 107.950

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