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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

MP2/6-31G(2df,p)


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.2227 0.7288 0.3966   0.4364 -0.1282 0.7288
C2 0.2227 -0.7288 0.3966   0.3367 0.3058 -0.7288
H3 -1.3090 0.8077 0.3420   0.6263 -1.1992 0.8077
H4 1.3090 -0.8077 0.3420   0.0403 1.3523 -0.8077
F5 0.2227 1.2825 1.5465   1.4574 0.5632 1.2825
F6 -0.2227 -1.2825 1.5465   1.5571 0.1291 -1.2825
Cl7 0.4761 1.5866 -0.9788   -1.0606 0.2449 1.5866
Cl8 -0.4761 -1.5866 -0.9788   -0.8475 -0.6831 -1.5866
Atom - Atom Distances (Å)
  C1 C2 H3 H4 F5 F6 Cl7 Cl8
C1 1.5241 1.0906 2.1702 1.3517 2.3168 1.7652 2.7050
C2 1.5241 2.1702 1.0906 2.3168 1.3517 2.7050 1.7652
H3 1.0906 2.1702 3.0763 2.0056 2.6457 2.3532 2.8585
H4 2.1702 1.0906 3.0763 2.6457 2.0056 2.8585 2.3532
F5 1.3517 2.3168 2.0056 2.6457 2.6033 2.5562 3.8855
F6 2.3168 1.3517 2.6457 2.0056 2.6033 3.8855 2.5562
Cl7 1.7652 2.7050 2.3532 2.8585 2.5562 3.8855 3.3130
Cl8 2.7050 1.7652 2.8585 2.3532 3.8855 2.5562 3.3130
Maximum atom distance is 3.8855Å 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 107.185 C1 C2 Cl8 110.431
C2 C1 F5 107.185 C2 C1 Cl7 110.431
F5 C1 Cl7 109.476 F6 C2 Cl8 109.476
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H4 111.116 C2 C1 H3 111.116
H3 C1 F5 109.949 H3 C1 Cl7 108.668
H4 C2 F6 109.949 H4 C2 Cl8 108.668

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