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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

mPW1PW91/6-31+G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.5819 0.1497 0.3036   -0.5803 0.1539 0.3045
C2 -0.7276 -0.5250 -0.2176   0.7242 -0.5297 -0.2175
F3 0.4830 0.2486 1.6417   -0.4774 0.2570 1.6421
Cl4 1.9618 -0.8820 -0.0865   -1.9668 -0.8717 -0.0784
Cl5 0.7809 1.7590 -0.3843   -0.7723 1.7618 -0.3885
Cl6 -2.1628 0.3971 0.2186   2.1655 0.3862 0.2117
F7 -0.6648 -0.6588 -1.5461   0.6573 -0.6678 -1.5455
F8 -0.8164 -1.7462 0.3233   0.8077 -1.7495 0.3274
Atom - Atom Distances (Å)
  C1 C2 F3 Cl4 Cl5 Cl6 F7 F8
C1 1.5625 1.3455 1.7666 1.7614 2.7571 2.3726 2.3558
C2 1.5625 2.3497 2.7162 2.7423 1.7608 1.3368 1.3386
F3 1.3455 2.3497 2.5401 2.5445 3.0079 3.5076 2.7214
Cl4 1.7666 2.7162 2.5401 2.9083 4.3292 3.0133 2.9382
Cl5 1.7614 2.7423 2.5445 2.9083 3.2990 3.0473 3.9164
Cl6 2.7571 1.7608 3.0079 4.3292 3.2990 2.5442 2.5333
F7 2.3726 1.3368 3.5076 3.0133 3.0473 2.5442 2.1680
F8 2.3558 1.3386 2.7214 2.9382 3.9164 2.5333 2.1680
Maximum atom distance is 4.3292Å 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 111.983 C1 C2 F7 109.594
C1 C2 F8 108.349 C2 C1 F3 107.569
C2 C1 Cl4 109.197 C2 C1 Cl5 111.038
F3 C1 Cl4 108.659 F3 C1 Cl5 109.238
Cl4 C1 Cl5 111.046 Cl6 C2 F7 109.685
Cl6 C2 F8 108.883 F7 C2 F8 108.263

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