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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

B3LYP/TZVP


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.5796 0.1490 0.3145   -0.5780 0.1533 0.3154
C2 -0.7264 -0.5342 -0.2276   0.7229 -0.5390 -0.2275
F3 0.4756 0.2516 1.6506   -0.4700 0.2600 1.6509
Cl4 1.9896 -0.8878 -0.0755   -1.9945 -0.8773 -0.0673
Cl5 0.7859 1.7776 -0.3890   -0.7773 1.7805 -0.3933
Cl6 -2.1916 0.3883 0.2294   2.1943 0.3773 0.2225
F7 -0.6637 -0.6434 -1.5587   0.6562 -0.6525 -1.5581
F8 -0.8168 -1.7657 0.2941   0.8081 -1.7690 0.2983
Atom - Atom Distances (Å)
  C1 C2 F3 Cl4 Cl5 Cl6 F7 F8
C1 1.5705 1.3441 1.7931 1.7860 2.7829 2.3838 2.3700
C2 1.5705 2.3643 2.7431 2.7672 1.7908 1.3370 1.3405
F3 1.3441 2.3643 2.5632 2.5661 3.0253 3.5211 2.7532
Cl4 1.7931 2.7431 2.5632 2.9414 4.3823 3.0495 2.9637
Cl5 1.7860 2.7672 2.5661 2.9414 3.3434 3.0546 3.9485
Cl6 2.7829 1.7908 3.0253 4.3823 3.3434 2.5683 2.5562
F7 2.3838 1.3370 3.5211 3.0495 3.0546 2.5683 2.1716
F8 2.3700 1.3405 2.7532 2.9637 3.9485 2.5562 2.1716
Maximum atom distance is 4.3823Å 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 111.604 C1 C2 F7 109.887
C1 C2 F8 108.754 C2 C1 F3 108.179
C2 C1 Cl4 109.102 C2 C1 Cl5 110.906
F3 C1 Cl4 108.734 F3 C1 Cl5 109.324
Cl4 C1 Cl5 110.536 Cl6 C2 F7 109.542
Cl6 C2 F8 108.586 F7 C2 F8 108.400

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