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Geometry for CH3CCl2CH3 (Propane, 2,2-dichloro-) 1A1 C2V

1910171554
InChI=1S/C3H6Cl2/c1-3(2,4)5/h1-2H3 INChIKey=ZEOVXNVKXIPWMS-UHFFFAOYSA-N

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


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.3378   0.0000 0.3378 0.0000
Cl2 1.4545 0.0000 -0.7175   1.4545 -0.7175 0.0000
Cl3 -1.4545 0.0000 -0.7175   -1.4545 -0.7175 0.0000
C4 0.0000 1.2694 1.1736   0.0000 1.1736 1.2694
C5 0.0000 -1.2694 1.1736   0.0000 1.1736 -1.2694
H6 0.0000 2.1455 0.5397   0.0000 0.5397 2.1455
H7 0.0000 -2.1455 0.5397   0.0000 0.5397 -2.1455
H8 -0.8835 1.2867 1.8016   -0.8835 1.8016 1.2867
H9 0.8835 1.2867 1.8016   0.8835 1.8016 1.2867
H10 0.8835 -1.2867 1.8016   0.8835 1.8016 -1.2867
H11 -0.8835 -1.2867 1.8016   -0.8835 1.8016 -1.2867
Atom - Atom Distances (Å)
  C1 Cl2 Cl3 C4 C5 H6 H7 H8 H9 H10 H11
C1 1.7971 1.7971 1.5198 1.5198 2.1550 2.1550 2.1398 2.1398 2.1398 2.1398
Cl2 1.7971 2.9091 2.7025 2.7025 2.8809 2.8809 3.6699 2.8858 2.8858 3.6699
Cl3 1.7971 2.9091 2.7025 2.7025 2.8809 2.8809 2.8858 3.6699 3.6699 2.8858
C4 1.5198 2.7025 2.7025 2.5388 1.0814 3.4733 1.0841 1.0841 2.7765 2.7765
C5 1.5198 2.7025 2.7025 2.5388 3.4733 1.0814 2.7765 2.7765 1.0841 1.0841
H6 2.1550 2.8809 2.8809 1.0814 3.4733 4.2911 1.7637 1.7637 3.7621 3.7621
H7 2.1550 2.8809 2.8809 3.4733 1.0814 4.2911 3.7621 3.7621 1.7637 1.7637
H8 2.1398 3.6699 2.8858 1.0841 2.7765 1.7637 3.7621 1.7671 3.1217 2.5734
H9 2.1398 2.8858 3.6699 1.0841 2.7765 1.7637 3.7621 1.7671 2.5734 3.1217
H10 2.1398 2.8858 3.6699 2.7765 1.0841 3.7621 1.7637 3.1217 2.5734 1.7671
H11 2.1398 3.6699 2.8858 2.7765 1.0841 3.7621 1.7637 2.5734 3.1217 1.7671
Maximum atom distance is 4.2911Å between atoms H6 and H7.
picture of Propane, 2,2-dichloro-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Cl2 C1 Cl3 108.073 Cl2 C1 C4 108.841
Cl2 C1 C5 108.841 Cl3 C1 C4 108.841
Cl3 C1 C5 108.841 C4 C1 C5 113.280
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H6 110.755 C1 C4 H8 109.383
C1 C4 H9 109.383 C1 C5 H7 110.755
C1 C5 H10 109.383 C1 C5 H11 109.383
H6 C4 H8 109.062 H6 C4 H9 109.062
H7 C5 H10 109.062 H7 C5 H11 109.062
H8 C4 H9 109.170 H10 C5 H11 109.170

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