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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

B2PLYP/6-31G*


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.2267 0.7287 0.3947   0.4367 -0.1285 0.7287
C2 0.2267 -0.7287 0.3947   0.3310 0.3125 -0.7287
H3 -1.3126 0.8073 0.3526   0.6488 -1.1943 0.8073
H4 1.3126 -0.8073 0.3526   0.0370 1.3587 -0.8073
F5 0.2267 1.2819 1.5577   1.4619 0.5835 1.2819
F6 -0.2267 -1.2819 1.5577   1.5676 0.1425 -1.2819
Cl7 0.4591 1.6216 -0.9847   -1.0646 0.2170 1.6216
Cl8 -0.4591 -1.6216 -0.9847   -0.8506 -0.6760 -1.6216
Atom - Atom Distances (Å)
  C1 C2 H3 H4 F5 F6 Cl7 Cl8
C1 1.5264 1.0895 2.1751 1.3654 2.3228 1.7806 2.7351
C2 1.5264 2.1751 1.0895 2.3228 1.3654 2.7351 1.7806
H3 1.0895 2.1751 3.0821 2.0117 2.6450 2.3644 2.9011
H4 2.1751 1.0895 3.0821 2.6450 2.0117 2.9011 2.3644
F5 1.3654 2.3228 2.0117 2.6450 2.6036 2.5754 3.9198
F6 2.3228 1.3654 2.6450 2.0117 2.6036 3.9198 2.5754
Cl7 1.7806 2.7351 2.3644 2.9011 2.5754 3.9198 3.3708
Cl8 2.7351 1.7806 2.9011 2.3644 3.9198 2.5754 3.3708
Maximum atom distance is 3.9198Å 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 106.750 C1 C2 Cl8 111.370
C2 C1 F5 106.750 C2 C1 Cl7 111.370
F5 C1 Cl7 109.192 F6 C2 Cl8 109.192
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H4 111.407 C2 C1 H3 111.407
H3 C1 F5 109.554 H3 C1 Cl7 108.530
H4 C2 F6 109.554 H4 C2 Cl8 108.530

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