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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

QCISD/3-21G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.5345 0.1466 0.3456   -0.5329 0.1507 0.3465
C2 -0.6740 -0.5550 -0.2917   0.6702 -0.5597 -0.2915
F3 0.3627 0.2260 1.7089   -0.3571 0.2340 1.7090
Cl4 2.0728 -0.8682 -0.0168   -2.0776 -0.8569 -0.0085
Cl5 0.7404 1.8575 -0.3715   -0.7312 1.8603 -0.3761
Cl6 -2.2616 0.2849 0.2767   2.2639 0.2735 0.2700
F7 -0.5923 -0.4978 -1.6548   0.5854 -0.5068 -1.6546
F8 -0.7193 -1.8629 0.1207   0.7094 -1.8664 0.1254
Atom - Atom Distances (Å)
  C1 C2 F3 Cl4 Cl5 Cl6 F7 F8
C1 1.5359 1.3764 1.8781 1.8666 2.8005 2.3847 2.3792
C2 1.5359 2.3848 2.7782 2.7977 1.8840 1.3667 1.3721
F3 1.3764 2.3848 2.6645 2.6706 2.9903 3.5708 2.8385
Cl4 1.8781 2.7782 2.6645 3.0546 4.4948 3.1501 2.9672
Cl5 1.8666 2.7977 2.6706 3.0546 3.4505 2.9951 4.0268
Cl6 2.8005 1.8840 2.9903 4.4948 3.4505 2.6702 2.6489
F7 2.3847 1.3667 3.5708 3.1501 2.9951 2.6702 2.2433
F8 2.3792 1.3721 2.8385 2.9672 4.0268 2.6489 2.2433
Maximum atom distance is 4.4948Å 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 109.525 C1 C2 F7 110.349
C1 C2 F8 109.674 C2 C1 F3 109.826
C2 C1 Cl4 108.516 C2 C1 Cl5 110.248
F3 C1 Cl4 108.941 F3 C1 Cl5 109.960
Cl4 C1 Cl5 109.317 Cl6 C2 F7 109.426
Cl6 C2 F8 107.844 F7 C2 F8 109.981

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