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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

PBEPBEultrafine/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.3988 -0.2265 0.0000   0.0127 0.3986 -0.2265
C2 -0.3670 1.1102 0.0000   -0.0117 -0.3668 1.1102
H3 1.4876 -0.0571 0.0000   0.0473 1.4868 -0.0571
H4 -1.4557 0.9407 0.0000   -0.0462 -1.4550 0.9407
Cl5 -0.0043 -1.1467 1.4851   1.4842 -0.0515 -1.1467
Cl6 -0.0043 -1.1467 -1.4851   -1.4845 0.0429 -1.1467
F7 -0.0043 1.8223 1.1073   1.1066 -0.0395 1.8223
F8 -0.0043 1.8223 -1.1073   -1.1069 0.0309 1.8223
Atom - Atom Distances (Å)
  C1 C2 H3 H4 Cl5 Cl6 F7 F8
C1 1.5406 1.1019 2.1913 1.7929 1.7929 2.3636 2.3636
C2 1.5406 2.1913 1.1019 2.7259 2.7259 1.3656 1.3656
H3 1.1019 2.1913 3.1078 2.3703 2.3703 2.6427 2.6427
H4 2.1913 1.1019 3.1078 2.9444 2.9444 2.0273 2.0273
Cl5 1.7929 2.7259 2.3703 2.9444 2.9702 2.9930 3.9416
Cl6 1.7929 2.7259 2.3703 2.9444 2.9702 3.9416 2.9930
F7 2.3636 1.3656 2.6427 2.0273 2.9930 3.9416 2.2147
F8 2.3636 1.3656 2.6427 2.0273 3.9416 2.9930 2.2147
Maximum atom distance is 3.9416Å 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 108.693 C1 C2 F8 108.693
C2 C1 Cl5 109.485 C2 C1 Cl6 109.485
Cl5 C1 Cl6 111.848 F7 C2 F8 108.364
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H4 110.958 C2 C1 H3 110.958
H3 C1 Cl5 107.523 H3 C1 Cl6 107.523
H4 C2 F7 110.037 H4 C2 F8 110.037

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