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Geometry for CHCl2CHF2 (1,1-dichloro-2,2-difluoroethane) 1A' CS

1910171554
InChI=1S/C2H2Cl2F2/c3-1(4)2(5)6/h1-2H INChIKey=VLIDBBNDBSNADN-UHFFFAOYSA-N

MP2/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.4054 -0.2282 0.0000   0.0130 0.4051 -0.2282
C2 -0.3592 1.0984 0.0000   -0.0115 -0.3590 1.0984
H3 1.4917 -0.0522 0.0000   0.0479 1.4909 -0.0522
H4 -1.4455 0.9225 0.0000   -0.0465 -1.4448 0.9225
Cl5 -0.0062 -1.1399 1.4701   1.4691 -0.0535 -1.1399
Cl6 -0.0062 -1.1399 -1.4701   -1.4695 0.0410 -1.1399
F7 -0.0062 1.8146 1.0971   1.0963 -0.0415 1.8146
F8 -0.0062 1.8146 -1.0971   -1.0967 0.0290 1.8146
Atom - Atom Distances (Å)
  C1 C2 H3 H4 Cl5 Cl6 F7 F8
C1 1.5311 1.1005 2.1794 1.7781 1.7781 2.3550 2.3550
C2 1.5311 2.1794 1.1005 2.7010 2.7010 1.3569 1.3569
H3 1.1005 2.1794 3.0947 2.3639 2.3639 2.6330 2.6330
H4 2.1794 1.1005 3.0947 2.9131 2.9131 2.0177 2.0177
Cl5 1.7781 2.7010 2.3639 2.9131 2.9402 2.9780 3.9140
Cl6 1.7781 2.7010 2.3639 2.9131 2.9402 3.9140 2.9780
F7 2.3550 1.3569 2.6330 2.0177 2.9780 3.9140 2.1941
F8 2.3550 1.3569 2.6330 2.0177 3.9140 2.9780 2.1941
Maximum atom distance is 3.9140Å between atoms Cl5 and F8.
picture of 1,1-dichloro-2,2-difluoroethane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 F7 109.113 C1 C2 F8 109.113
C2 C1 Cl5 109.187 C2 C1 Cl6 109.187
Cl5 C1 Cl6 111.535 F7 C2 F8 107.904
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H4 110.756 C2 C1 H3 110.756
H3 C1 Cl5 108.087 H3 C1 Cl6 108.087
H4 C2 F7 109.949 H4 C2 F8 109.949

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