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/STO-3G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.4036 -0.2460 0.0000   0.0131 0.4034 -0.2460
C2 -0.3918 1.1941 0.0000   -0.0127 -0.3916 1.1941
H3 1.5201 -0.0655 0.0000   0.0494 1.5193 -0.0655
H4 -1.5083 1.0136 0.0000   -0.0491 -1.5075 1.0136
Cl5 -0.0016 -1.2064 1.5509   1.5501 -0.0520 -1.2064
Cl6 -0.0016 -1.2064 -1.5509   -1.5502 0.0489 -1.2064
F7 -0.0016 1.9101 1.1559   1.1552 -0.0392 1.9101
F8 -0.0016 1.9101 -1.1559   -1.1553 0.0360 1.9101
Atom - Atom Distances (Å)
  C1 C2 H3 H4 Cl5 Cl6 F7 F8
C1 1.6452 1.1310 2.2895 1.8687 1.8687 2.4798 2.4798
C2 1.6452 2.2895 1.1310 2.8845 2.8845 1.4146 1.4146
H3 1.1310 2.2895 3.2149 2.4541 2.4541 2.7486 2.7486
H4 2.2895 1.1310 3.2149 3.0990 3.0990 2.1000 2.1000
Cl5 1.8687 2.8845 2.4541 3.0990 3.1019 3.1415 4.1279
Cl6 1.8687 2.8845 2.4541 3.0990 3.1019 4.1279 3.1415
F7 2.4798 1.4146 2.7486 2.1000 3.1415 4.1279 2.3117
F8 2.4798 1.4146 2.7486 2.1000 4.1279 3.1415 2.3117
Maximum atom distance is 4.1279Å 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 108.043 C1 C2 F8 108.043
C2 C1 Cl5 110.185 C2 C1 Cl6 110.185
Cl5 C1 Cl6 112.192 F7 C2 F8 109.595
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H4 109.728 C2 C1 H3 109.728
H3 C1 Cl5 107.222 H3 C1 Cl6 107.222
H4 C2 F7 110.677 H4 C2 F8 110.677

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