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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

mPW1PW91/6-31G


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.2373 0.7177 0.4167   0.4560 -0.1485 0.7177
C2 0.2373 -0.7177 0.4167   0.3604 0.3163 -0.7177
H3 -1.3187 0.8084 0.3743   0.6323 -1.2163 0.8084
H4 1.3187 -0.8084 0.3743   0.1010 1.3671 -0.8084
F5 0.2373 1.3108 1.5929   1.5124 0.5533 1.3108
F6 -0.2373 -1.3108 1.5929   1.6080 0.0885 -1.3108
Cl7 0.4646 1.6367 -1.0124   -1.0852 0.2511 1.6367
Cl8 -0.4646 -1.6367 -1.0124   -0.8980 -0.6590 -1.6367
Atom - Atom Distances (Å)
  C1 C2 H3 H4 F5 F6 Cl7 Cl8
C1 1.5118 1.0861 2.1799 1.4001 2.3448 1.8383 2.7635
C2 1.5118 2.1799 1.0861 2.3448 1.4001 2.7635 1.8383
H3 1.0861 2.1799 3.0936 2.0392 2.6732 2.4061 2.9379
H4 2.1799 1.0861 3.0936 2.6732 2.0392 2.9379 2.4061
F5 1.4001 2.3448 2.0392 2.6732 2.6643 2.6354 3.9960
F6 2.3448 1.4001 2.6732 2.0392 2.6643 3.9960 2.6354
Cl7 1.8383 2.7635 2.4061 2.9379 2.6354 3.9960 3.4027
Cl8 2.7635 1.8383 2.9379 2.4061 3.9960 2.6354 3.4027
Maximum atom distance is 3.9960Å 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 107.208 C1 C2 Cl8 110.782
C2 C1 F5 107.208 C2 C1 Cl7 110.782
F5 C1 Cl7 108.172 F6 C2 Cl8 108.172
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H4 113.070 C2 C1 H3 113.070
H3 C1 F5 109.565 H3 C1 Cl7 107.941
H4 C2 F6 109.565 H4 C2 Cl8 107.941

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