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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

wB97X-D/TZVP


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.5981 0.2210 0.2682   -0.5963 0.2251 0.2689
C2 -0.7305 -0.5116 -0.1974   0.7273 -0.5161 -0.1973
F3 0.4936 0.2971 1.6247   -0.4879 0.3058 1.6248
Cl4 1.9561 -0.8823 -0.0861   -1.9608 -0.8725 -0.0779
Cl5 0.7982 1.7075 -0.4001   -0.7903 1.7101 -0.4045
Cl6 -2.1835 0.3996 0.1952   2.1861 0.3890 0.1882
F7 -0.6834 -0.7124 -1.5148   0.6759 -0.7216 -1.5138
F8 -0.7999 -1.7044 0.3926   0.7920 -1.7071 0.3969
Atom - Atom Distances (Å)
  C1 C2 F3 Cl4 Cl5 Cl6 F7 F8
C1 1.5871 1.3626 1.7852 1.6420 2.7884 2.3860 2.3827
C2 1.5871 2.3393 2.7143 2.7023 1.7595 1.3334 1.3325
F3 1.3626 2.3393 2.5411 2.4863 3.0366 3.5016 2.6828
Cl4 1.7852 2.7143 2.5411 2.8542 4.3427 3.0062 2.9155
Cl5 1.6420 2.7023 2.4863 2.8542 3.3099 3.0485 3.8501
Cl6 2.7884 1.7595 3.0366 4.3427 3.3099 2.5320 2.5260
F7 2.3860 1.3334 3.5016 3.0062 3.0485 2.5320 2.1530
F8 2.3827 1.3325 2.6828 2.9155 3.8501 2.5260 2.1530
Maximum atom distance is 4.3427Å 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 112.757 C1 C2 F7 109.258
C1 C2 F8 109.081 C2 C1 F3 104.689
C2 C1 Cl4 107.053 C2 C1 Cl5 113.606
F3 C1 Cl4 106.885 F3 C1 Cl5 111.346
Cl4 C1 Cl5 112.710 Cl6 C2 F7 109.122
Cl6 C2 F8 108.775 F7 C2 F8 107.721

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