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

MP2/6-311G*


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.2244 0.7279 0.3951   0.4356 -0.1291 0.7279
C2 0.2244 -0.7279 0.3951   0.3339 0.3081 -0.7279
H3 -1.3114 0.8031 0.3610   0.6488 -1.1954 0.8031
H4 1.3114 -0.8031 0.3610   0.0545 1.3591 -0.8031
F5 0.2244 1.2926 1.5514   1.4602 0.5702 1.2926
F6 -0.2244 -1.2926 1.5514   1.5619 0.1330 -1.2926
Cl7 0.4543 1.5958 -0.9820   -1.0594 0.2200 1.5958
Cl8 -0.4543 -1.5958 -0.9820   -0.8535 -0.6651 -1.5958
Atom - Atom Distances (Å)
  C1 C2 H3 H4 F5 F6 Cl7 Cl8
C1 1.5235 1.0900 2.1689 1.3629 2.3281 1.7636 2.7109
C2 1.5235 2.1689 1.0900 2.3281 1.3629 2.7109 1.7636
H3 1.0900 2.1689 3.0755 2.0038 2.6440 2.3558 2.8797
H4 2.1689 1.0900 3.0755 2.6440 2.0038 2.8797 2.3558
F5 1.3629 2.3281 2.0038 2.6440 2.6239 2.5619 3.9015
F6 2.3281 1.3629 2.6440 2.0038 2.6239 3.9015 2.5619
Cl7 1.7636 2.7109 2.3558 2.8797 2.5619 3.9015 3.3184
Cl8 2.7109 1.7636 2.8797 2.3558 3.9015 2.5619 3.3184
Maximum atom distance is 3.9015Å 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 107.390 C1 C2 Cl8 110.906
C2 C1 F5 107.390 C2 C1 Cl7 110.906
F5 C1 Cl7 109.382 F6 C2 Cl8 109.382
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H4 111.081 C2 C1 H3 111.081
H3 C1 F5 109.046 H3 C1 Cl7 108.995
H4 C2 F6 109.046 H4 C2 Cl8 108.995

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