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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

B2PLYP/6-31G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.3412   0.0000 0.3412 0.0000
Cl2 1.4709 0.0000 -0.7190   1.4709 -0.7190 0.0000
Cl3 -1.4709 0.0000 -0.7190   -1.4709 -0.7190 0.0000
C4 0.0000 1.2709 1.1746   0.0000 1.1746 1.2709
C5 0.0000 -1.2709 1.1746   0.0000 1.1746 -1.2709
H6 0.0000 2.1542 0.5357   0.0000 0.5357 2.1542
H7 0.0000 -2.1542 0.5357   0.0000 0.5357 -2.1542
H8 -0.8901 1.2899 1.8079   -0.8901 1.8079 1.2899
H9 0.8901 1.2899 1.8079   0.8901 1.8079 1.2899
H10 0.8901 -1.2899 1.8079   0.8901 1.8079 -1.2899
H11 -0.8901 -1.2899 1.8079   -0.8901 1.8079 -1.2899
Atom - Atom Distances (Å)
  C1 Cl2 Cl3 C4 C5 H6 H7 H8 H9 H10 H11
C1 1.8132 1.8132 1.5198 1.5198 2.1630 2.1630 2.1465 2.1465 2.1465 2.1465
Cl2 1.8132 2.9419 2.7137 2.7137 2.8945 2.8945 3.6910 2.8959 2.8959 3.6910
Cl3 1.8132 2.9419 2.7137 2.7137 2.8945 2.8945 2.8959 3.6910 3.6910 2.8959
C4 1.5198 2.7137 2.7137 2.5418 1.0901 3.4842 1.0926 1.0926 2.7841 2.7841
C5 1.5198 2.7137 2.7137 2.5418 3.4842 1.0901 2.7841 2.7841 1.0926 1.0926
H6 2.1630 2.8945 2.8945 1.0901 3.4842 4.3084 1.7770 1.7770 3.7779 3.7779
H7 2.1630 2.8945 2.8945 3.4842 1.0901 4.3084 3.7779 3.7779 1.7770 1.7770
H8 2.1465 3.6910 2.8959 1.0926 2.7841 1.7770 3.7779 1.7802 3.1344 2.5798
H9 2.1465 2.8959 3.6910 1.0926 2.7841 1.7770 3.7779 1.7802 2.5798 3.1344
H10 2.1465 2.8959 3.6910 2.7841 1.0926 3.7779 1.7770 3.1344 2.5798 1.7802
H11 2.1465 3.6910 2.8959 2.7841 1.0926 3.7779 1.7770 2.5798 3.1344 1.7802
Maximum atom distance is 4.3084Å 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 108.438 Cl2 C1 C4 108.700
Cl2 C1 C5 108.700 Cl3 C1 C4 108.700
Cl3 C1 C5 108.700 C4 C1 C5 113.491
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H6 110.868 C1 C4 H8 109.413
C1 C4 H9 109.413 C1 C5 H7 110.868
C1 C5 H10 109.413 C1 C5 H11 109.413
H6 C4 H8 109.005 H6 C4 H9 109.005
H7 C5 H10 109.005 H7 C5 H11 109.005
H8 C4 H9 109.109 H10 C5 H11 109.109

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