return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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

BLYP/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.4066 -0.2233 0.0000   0.0131 0.4064 -0.2233
C2 -0.3652 1.1093 0.0000   -0.0117 -0.3650 1.1093
H3 1.4885 -0.0676 0.0000   0.0478 1.4878 -0.0676
H4 -1.4472 0.9536 0.0000   -0.0465 -1.4464 0.9536
Cl5 -0.0056 -1.1572 1.4948   1.4939 -0.0536 -1.1572
Cl6 -0.0056 -1.1572 -1.4948   -1.4942 0.0425 -1.1572
F7 -0.0056 1.8413 1.1094   1.1086 -0.0412 1.8413
F8 -0.0056 1.8413 -1.1094   -1.1090 0.0301 1.8413
Atom - Atom Distances (Å)
  C1 C2 H3 H4 Cl5 Cl6 F7 F8
C1 1.5400 1.0931 2.1958 1.8101 1.8101 2.3797 2.3797
C2 1.5400 2.1958 1.0931 2.7388 2.7388 1.3769 1.3769
H3 1.0931 2.1958 3.1083 2.3778 2.3778 2.6659 2.6659
H4 2.1958 1.0931 3.1083 2.9611 2.9611 2.0241 2.0241
Cl5 1.8101 2.7388 2.3778 2.9611 2.9896 3.0232 3.9715
Cl6 1.8101 2.7388 2.3778 2.9611 2.9896 3.9715 3.0232
F7 2.3797 1.3769 2.6659 2.0241 3.0232 3.9715 2.2187
F8 2.3797 1.3769 2.6659 2.0241 3.9715 3.0232 2.2187
Maximum atom distance is 3.9715Å 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 109.215 C1 C2 F8 109.215
C2 C1 Cl5 109.411 C2 C1 Cl6 109.411
Cl5 C1 Cl6 111.342 F7 C2 F8 107.355
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H4 111.890 C2 C1 H3 111.890
H3 C1 Cl5 107.389 H3 C1 Cl6 107.389
H4 C2 F7 109.528 H4 C2 F8 109.528

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