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 CHFClCHFCl (1,2-dichloro-1,2-difluoroethane RR) 1A C2

1910171554
InChI=1S/C2H2Cl2F2/c3-1(5)2(4)6/h1-2H/t1-,2-/m1/s1 INChIKey=IDSKMUOSMAUASS-JCYAYHJZSA-N

BLYP/6-31G(2df,p)


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.2153 0.7426 0.4034   0.4423 -0.1162 0.7426
C2 0.2153 -0.7426 0.4034   0.3427 0.3027 -0.7426
H3 -1.3046 0.8538 0.3107   0.6038 -1.1975 0.8538
H4 1.3046 -0.8538 0.3107   0.0007 1.3411 -0.8538
F5 0.2153 1.2994 1.5731   1.4807 0.5731 1.2994
F6 -0.2153 -1.2994 1.5731   1.5803 0.1541 -1.2994
Cl7 0.5422 1.6250 -0.9935   -1.0919 0.2979 1.6250
Cl8 -0.5422 -1.6250 -0.9935   -0.8412 -0.7572 -1.6250
Atom - Atom Distances (Å)
  C1 C2 H3 H4 F5 F6 Cl7 Cl8
C1 1.5465 1.0989 2.2063 1.3651 2.3533 1.8176 2.7684
C2 1.5465 2.2063 1.0989 2.3533 1.3651 2.7684 1.8176
H3 1.0989 2.2063 3.1184 2.0255 2.7234 2.3888 2.9029
H4 2.2063 1.0989 3.1184 2.7234 2.0255 2.9029 2.3888
F5 1.3651 2.3533 2.0255 2.7234 2.6343 2.6077 3.9640
F6 2.3533 1.3651 2.7234 2.0255 2.6343 3.9640 2.6077
Cl7 1.8176 2.7684 2.3888 2.9029 2.6077 3.9640 3.4262
Cl8 2.7684 1.8176 2.9029 2.3888 3.9640 2.6077 3.4262
Maximum atom distance is 3.9640Å between atoms F5 and Cl8.
picture of 1,2-dichloro-1,2-difluoroethane RR
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 F6 107.692 C1 C2 Cl8 110.499
C2 C1 F5 107.692 C2 C1 Cl7 110.499
F5 C1 Cl7 109.210 F6 C2 Cl8 109.210
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H4 111.914 C2 C1 H3 111.914
H3 C1 F5 110.104 H3 C1 Cl7 107.408
H4 C2 F6 110.104 H4 C2 Cl8 107.408

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