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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/cc-pVTZ


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.2226 0.7290 0.4008   0.4403 -0.1277 0.7290
C2 0.2226 -0.7290 0.4008   0.3411 0.3063 -0.7290
H3 -1.3037 0.8156 0.3507   0.6323 -1.1928 0.8156
H4 1.3037 -0.8156 0.3507   0.0514 1.3490 -0.8156
F5 0.2226 1.2993 1.5537   1.4650 0.5632 1.2993
F6 -0.2226 -1.2993 1.5537   1.5642 0.1291 -1.2993
Cl7 0.4746 1.5969 -0.9846   -1.0656 0.2433 1.5969
Cl8 -0.4746 -1.5969 -0.9846   -0.8541 -0.6821 -1.5969
Atom - Atom Distances (Å)
  C1 C2 H3 H4 F5 F6 Cl7 Cl8
C1 1.5244 1.0856 2.1720 1.3611 2.3330 1.7773 2.7189
C2 1.5244 2.1720 1.0856 2.3330 1.3611 2.7189 1.7773
H3 1.0856 2.1720 3.0755 2.0027 2.6624 2.3571 2.8793
H4 2.1720 1.0856 3.0755 2.6624 2.0027 2.8793 2.3571
F5 1.3611 2.3330 2.0027 2.6624 2.6364 2.5681 3.9137
F6 2.3330 1.3611 2.6624 2.0027 2.6364 3.9137 2.5681
Cl7 1.7773 2.7189 2.3571 2.8793 2.5681 3.9137 3.3319
Cl8 2.7189 1.7773 2.8793 2.3571 3.9137 2.5681 3.3319
Maximum atom distance is 3.9137Å 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 107.767 C1 C2 Cl8 110.637
C2 C1 F5 107.767 C2 C1 Cl7 110.637
F5 C1 Cl7 109.104 F6 C2 Cl8 109.104
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H4 111.539 C2 C1 H3 111.539
H3 C1 F5 109.356 H3 C1 Cl7 108.404
H4 C2 F6 109.356 H4 C2 Cl8 108.404

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