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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

mPW1PW91/3-21G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.4012 -0.2228 0.0000   0.0129 0.4010 -0.2228
C2 -0.3712 1.0937 0.0000   -0.0119 -0.3710 1.0937
H3 1.4729 -0.0326 0.0000   0.0473 1.4722 -0.0326
H4 -1.4429 0.9036 0.0000   -0.0463 -1.4421 0.9036
Cl5 -0.0040 -1.1365 1.4742   1.4733 -0.0514 -1.1365
Cl6 -0.0040 -1.1365 -1.4742   -1.4736 0.0433 -1.1365
F7 -0.0040 1.8081 1.1235   1.1228 -0.0401 1.8081
F8 -0.0040 1.8081 -1.1235   -1.1231 0.0320 1.8081
Atom - Atom Distances (Å)
  C1 C2 H3 H4 Cl5 Cl6 F7 F8
C1 1.5263 1.0884 2.1608 1.7812 1.7812 2.3561 2.3561
C2 1.5263 2.1608 1.0884 2.6985 2.6985 1.3811 1.3811
H3 1.0884 2.1608 3.0624 2.3608 2.3608 2.6138 2.6138
H4 2.1608 1.0884 3.0624 2.8992 2.8992 2.0373 2.0373
Cl5 1.7812 2.6985 2.3608 2.8992 2.9485 2.9654 3.9267
Cl6 1.7812 2.6985 2.3608 2.8992 2.9485 3.9267 2.9654
F7 2.3561 1.3811 2.6138 2.0373 2.9654 3.9267 2.2471
F8 2.3561 1.3811 2.6138 2.0373 3.9267 2.9654 2.2471
Maximum atom distance is 3.9267Å 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 108.157 C1 C2 F8 108.157
C2 C1 Cl5 109.107 C2 C1 Cl6 109.107
Cl5 C1 Cl6 111.722 F7 C2 F8 108.880
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H4 110.339 C2 C1 H3 110.339
H3 C1 Cl5 108.279 H3 C1 Cl6 108.279
H4 C2 F7 110.615 H4 C2 F8 110.615

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