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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

M06-2X/6-311G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.3403   0.0000 0.3403 0.0000
Cl2 1.4616 0.0000 -0.7173   1.4616 -0.7173 0.0000
Cl3 -1.4616 0.0000 -0.7173   -1.4616 -0.7173 0.0000
C4 0.0000 1.2667 1.1719   0.0000 1.1719 1.2667
C5 0.0000 -1.2667 1.1719   0.0000 1.1719 -1.2667
H6 0.0000 2.1485 0.5329   0.0000 0.5329 2.1485
H7 0.0000 -2.1485 0.5329   0.0000 0.5329 -2.1485
H8 -0.8892 1.2862 1.8043   -0.8892 1.8043 1.2862
H9 0.8892 1.2862 1.8043   0.8892 1.8043 1.2862
H10 0.8892 -1.2862 1.8043   0.8892 1.8043 -1.2862
H11 -0.8892 -1.2862 1.8043   -0.8892 1.8043 -1.2862
Atom - Atom Distances (Å)
  C1 Cl2 Cl3 C4 C5 H6 H7 H8 H9 H10 H11
C1 1.8040 1.8040 1.5153 1.5153 2.1571 2.1571 2.1421 2.1421 2.1421 2.1421
Cl2 1.8040 2.9232 2.7036 2.7036 2.8836 2.8836 3.6795 2.8879 2.8879 3.6795
Cl3 1.8040 2.9232 2.7036 2.7036 2.8836 2.8836 2.8879 3.6795 3.6795 2.8879
C4 1.5153 2.7036 2.7036 2.5333 1.0890 3.4744 1.0914 1.0914 2.7763 2.7763
C5 1.5153 2.7036 2.7036 2.5333 3.4744 1.0890 2.7763 2.7763 1.0914 1.0914
H6 2.1571 2.8836 2.8836 1.0890 3.4744 4.2970 1.7750 1.7750 3.7689 3.7689
H7 2.1571 2.8836 2.8836 3.4744 1.0890 4.2970 3.7689 3.7689 1.7750 1.7750
H8 2.1421 3.6795 2.8879 1.0914 2.7763 1.7750 3.7689 1.7785 3.1274 2.5724
H9 2.1421 2.8879 3.6795 1.0914 2.7763 1.7750 3.7689 1.7785 2.5724 3.1274
H10 2.1421 2.8879 3.6795 2.7763 1.0914 3.7689 1.7750 3.1274 2.5724 1.7785
H11 2.1421 3.6795 2.8879 2.7763 1.0914 3.7689 1.7750 2.5724 3.1274 1.7785
Maximum atom distance is 4.2970Å 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 108.226 Cl2 C1 C4 108.767
Cl2 C1 C5 108.767 Cl3 C1 C4 108.767
Cl3 C1 C5 108.767 C4 C1 C5 113.427
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H6 110.786 C1 C4 H8 109.452
C1 C4 H9 109.452 C1 C5 H7 110.786
C1 C5 H10 109.452 C1 C5 H11 109.452
H6 C4 H8 108.997 H6 C4 H9 108.997
H7 C5 H10 108.997 H7 C5 H11 108.997
H8 C4 H9 109.132 H10 C5 H11 109.132

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