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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

QCISD/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 0.3342   0.0000 0.3342 0.0000
Cl2 1.4629 0.0000 -0.7170   1.4629 -0.7170 0.0000
Cl3 -1.4629 0.0000 -0.7170   -1.4629 -0.7170 0.0000
C4 0.0000 1.2689 1.1728   0.0000 1.1728 1.2689
C5 0.0000 -1.2689 1.1728   0.0000 1.1728 -1.2689
H6 0.0000 2.1560 0.5333   0.0000 0.5333 2.1560
H7 0.0000 -2.1560 0.5333   0.0000 0.5333 -2.1560
H8 -0.8929 1.2865 1.8078   -0.8929 1.8078 1.2865
H9 0.8929 1.2865 1.8078   0.8929 1.8078 1.2865
H10 0.8929 -1.2865 1.8078   0.8929 1.8078 -1.2865
H11 -0.8929 -1.2865 1.8078   -0.8929 1.8078 -1.2865
Atom - Atom Distances (Å)
  C1 Cl2 Cl3 C4 C5 H6 H7 H8 H9 H10 H11
C1 1.8014 1.8014 1.5210 1.5210 2.1652 2.1652 2.1503 2.1503 2.1503 2.1503
Cl2 1.8014 2.9257 2.7058 2.7058 2.8899 2.8899 3.6850 2.8904 2.8904 3.6850
Cl3 1.8014 2.9257 2.7058 2.7058 2.8899 2.8899 2.8904 3.6850 3.6850 2.8904
C4 1.5210 2.7058 2.7058 2.5378 1.0936 3.4841 1.0958 1.0958 2.7804 2.7804
C5 1.5210 2.7058 2.7058 2.5378 3.4841 1.0936 2.7804 2.7804 1.0958 1.0958
H6 2.1652 2.8899 2.8899 1.0936 3.4841 4.3121 1.7826 1.7826 3.7779 3.7779
H7 2.1652 2.8899 2.8899 3.4841 1.0936 4.3121 3.7779 3.7779 1.7826 1.7826
H8 2.1503 3.6850 2.8904 1.0958 2.7804 1.7826 3.7779 1.7858 3.1320 2.5730
H9 2.1503 2.8904 3.6850 1.0958 2.7804 1.7826 3.7779 1.7858 2.5730 3.1320
H10 2.1503 2.8904 3.6850 2.7804 1.0958 3.7779 1.7826 3.1320 2.5730 1.7858
H11 2.1503 3.6850 2.8904 2.7804 1.0958 3.7779 1.7826 2.5730 3.1320 1.7858
Maximum atom distance is 4.3121Å 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 108.598 Cl2 C1 C4 108.768
Cl2 C1 C5 108.768 Cl3 C1 C4 108.768
Cl3 C1 C5 108.768 C4 C1 C5 113.081
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H6 110.755 C1 C4 H8 109.444
C1 C4 H9 109.444 C1 C5 H7 110.755
C1 C5 H10 109.444 C1 C5 H11 109.444
H6 C4 H8 109.015 H6 C4 H9 109.015
H7 C5 H10 109.015 H7 C5 H11 109.015
H8 C4 H9 109.144 H10 C5 H11 109.144

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