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Geometry for CHCl2CHF2 (1,1-dichloro-2,2-difluoroethane) 1A' CS

1910171554
InChI=1S/C2H2Cl2F2/c3-1(4)2(5)6/h1-2H INChIKey=VLIDBBNDBSNADN-UHFFFAOYSA-N

CCSD=FULL/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.4010 -0.2265 0.0000   0.0130 0.4008 -0.2265
C2 -0.3616 1.0926 0.0000   -0.0117 -0.3614 1.0926
H3 1.4790 -0.0525 0.0000   0.0479 1.4782 -0.0525
H4 -1.4395 0.9187 0.0000   -0.0467 -1.4388 0.9187
Cl5 -0.0053 -1.1361 1.4655   1.4646 -0.0528 -1.1361
Cl6 -0.0053 -1.1361 -1.4655   -1.4649 0.0422 -1.1361
F7 -0.0053 1.8091 1.0970   1.0963 -0.0409 1.8091
F8 -0.0053 1.8091 -1.0970   -1.0966 0.0302 1.8091
Atom - Atom Distances (Å)
  C1 C2 H3 H4 Cl5 Cl6 F7 F8
C1 1.5236 1.0919 2.1677 1.7721 1.7721 2.3478 2.3478
C2 1.5236 2.1677 1.0919 2.6911 2.6911 1.3578 1.3578
H3 1.0919 2.1677 3.0759 2.3506 2.3506 2.6215 2.6215
H4 2.1677 1.0919 3.0759 2.9029 2.9029 2.0133 2.0133
Cl5 1.7721 2.6911 2.3506 2.9029 2.9311 2.9682 3.9040
Cl6 1.7721 2.6911 2.3506 2.9029 2.9311 3.9040 2.9682
F7 2.3478 1.3578 2.6215 2.0133 2.9682 3.9040 2.1940
F8 2.3478 1.3578 2.6215 2.0133 3.9040 2.9682 2.1940
Maximum atom distance is 3.9040Å between atoms Cl5 and F8.
picture of 1,1-dichloro-2,2-difluoroethane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 F7 108.998 C1 C2 F8 108.998
C2 C1 Cl5 109.246 C2 C1 Cl6 109.246
Cl5 C1 Cl6 111.586 F7 C2 F8 107.783
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H4 110.866 C2 C1 H3 110.866
H3 C1 Cl5 107.947 H3 C1 Cl6 107.947
H4 C2 F7 110.064 H4 C2 F8 110.064

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