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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

M06-2X/3-21G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.4209 -0.1943 0.0000   0.0137 0.4207 -0.1943
C2 -0.3711 1.1005 0.0000   -0.0121 -0.3709 1.1005
H3 1.4909 -0.0059 0.0000   0.0485 1.4901 -0.0059
H4 -1.4410 0.9121 0.0000   -0.0468 -1.4402 0.9121
Cl5 -0.0067 -1.1489 1.5083   1.5073 -0.0557 -1.1489
Cl6 -0.0067 -1.1489 -1.5083   -1.5077 0.0423 -1.1489
F7 -0.0067 1.8178 1.1231   1.1223 -0.0432 1.8178
F8 -0.0067 1.8178 -1.1231   -1.1227 0.0298 1.8178
Atom - Atom Distances (Å)
  C1 C2 H3 H4 Cl5 Cl6 F7 F8
C1 1.5177 1.0864 2.1659 1.8355 1.8355 2.3436 2.3436
C2 1.5177 2.1659 1.0864 2.7326 2.7326 1.3815 1.3815
H3 1.0864 2.1659 3.0723 2.4133 2.4133 2.6134 2.6134
H4 2.1659 1.0864 3.0723 2.9292 2.9292 2.0344 2.0344
Cl5 1.8355 2.7326 2.4133 2.9292 3.0166 2.9916 3.9655
Cl6 1.8355 2.7326 2.4133 2.9292 3.0166 3.9655 2.9916
F7 2.3436 1.3815 2.6134 2.0344 2.9916 3.9655 2.2462
F8 2.3436 1.3815 2.6134 2.0344 3.9655 2.9916 2.2462
Maximum atom distance is 3.9655Å 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 107.776 C1 C2 F8 107.776
C2 C1 Cl5 108.790 C2 C1 Cl6 108.790
Cl5 C1 Cl6 110.513 F7 C2 F8 108.768
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H4 111.472 C2 C1 H3 111.472
H3 C1 Cl5 108.640 H3 C1 Cl6 108.640
H4 C2 F7 110.471 H4 C2 F8 110.471

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