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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/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.4015 -0.2269 0.0000   0.0127 0.4013 -0.2269
C2 -0.3620 1.0936 0.0000   -0.0114 -0.3618 1.0936
H3 1.4797 -0.0534 0.0000   0.0468 1.4790 -0.0534
H4 -1.4403 0.9201 0.0000   -0.0456 -1.4396 0.9201
Cl5 -0.0053 -1.1372 1.4670   1.4661 -0.0517 -1.1372
Cl6 -0.0053 -1.1372 -1.4670   -1.4664 0.0411 -1.1372
F7 -0.0053 1.8111 1.0982   1.0974 -0.0400 1.8111
F8 -0.0053 1.8111 -1.0982   -1.0978 0.0294 1.8111
Atom - Atom Distances (Å)
  C1 C2 H3 H4 Cl5 Cl6 F7 F8
C1 1.5253 1.0922 2.1697 1.7737 1.7737 2.3505 2.3505
C2 1.5253 2.1697 1.0922 2.6937 2.6937 1.3594 1.3594
H3 1.0922 2.1697 3.0780 2.3520 2.3520 2.6244 2.6244
H4 2.1697 1.0922 3.0780 2.9058 2.9058 2.0147 2.0147
Cl5 1.7737 2.6937 2.3520 2.9058 2.9340 2.9713 3.9080
Cl6 1.7737 2.6937 2.3520 2.9058 2.9340 3.9080 2.9713
F7 2.3505 1.3594 2.6244 2.0147 2.9713 3.9080 2.1963
F8 2.3505 1.3594 2.6244 2.0147 3.9080 2.9713 2.1963
Maximum atom distance is 3.9080Å 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 109.002 C1 C2 F8 109.002
C2 C1 Cl5 109.239 C2 C1 Cl6 109.239
Cl5 C1 Cl6 111.594 F7 C2 F8 107.767
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H4 110.894 C2 C1 H3 110.894
H3 C1 Cl5 107.936 H3 C1 Cl6 107.936
H4 C2 F7 110.054 H4 C2 F8 110.054

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