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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

MP3/6-31G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.3336   0.0000 0.3336 0.0000
Cl2 1.4608 0.0000 -0.7160   1.4608 -0.7160 0.0000
Cl3 -1.4608 0.0000 -0.7160   -1.4608 -0.7160 0.0000
C4 0.0000 1.2677 1.1714   0.0000 1.1714 1.2677
C5 0.0000 -1.2677 1.1714   0.0000 1.1714 -1.2677
H6 0.0000 2.1522 0.5326   0.0000 0.5326 2.1522
H7 0.0000 -2.1522 0.5326   0.0000 0.5326 -2.1522
H8 -0.8912 1.2844 1.8046   -0.8912 1.8046 1.2844
H9 0.8912 1.2844 1.8046   0.8912 1.8046 1.2844
H10 0.8912 -1.2844 1.8046   0.8912 1.8046 -1.2844
H11 -0.8912 -1.2844 1.8046   -0.8912 1.8046 -1.2844
Atom - Atom Distances (Å)
  C1 Cl2 Cl3 C4 C5 H6 H7 H8 H9 H10 H11
C1 1.7987 1.7987 1.5195 1.5195 2.1614 2.1614 2.1465 2.1465 2.1465 2.1465
Cl2 1.7987 2.9215 2.7024 2.7024 2.8852 2.8852 3.6789 2.8857 2.8857 3.6789
Cl3 1.7987 2.9215 2.7024 2.7024 2.8852 2.8852 2.8857 3.6789 3.6789 2.8857
C4 1.5195 2.7024 2.7024 2.5354 1.0911 3.4790 1.0933 1.0933 2.7764 2.7764
C5 1.5195 2.7024 2.7024 2.5354 3.4790 1.0911 2.7764 2.7764 1.0933 1.0933
H6 2.1614 2.8852 2.8852 1.0911 3.4790 4.3044 1.7791 1.7791 3.7713 3.7713
H7 2.1614 2.8852 2.8852 3.4790 1.0911 4.3044 3.7713 3.7713 1.7791 1.7791
H8 2.1465 3.6789 2.8857 1.0933 2.7764 1.7791 3.7713 1.7823 3.1266 2.5689
H9 2.1465 2.8857 3.6789 1.0933 2.7764 1.7791 3.7713 1.7823 2.5689 3.1266
H10 2.1465 2.8857 3.6789 2.7764 1.0933 3.7713 1.7791 3.1266 2.5689 1.7823
H11 2.1465 3.6789 2.8857 2.7764 1.0933 3.7713 1.7791 2.5689 3.1266 1.7823
Maximum atom distance is 4.3044Å 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 108.603 Cl2 C1 C4 108.767
Cl2 C1 C5 108.767 Cl3 C1 C4 108.767
Cl3 C1 C5 108.767 C4 C1 C5 113.080
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H6 110.701 C1 C4 H8 109.395
C1 C4 H9 109.395 C1 C5 H7 110.701
C1 C5 H10 109.395 C1 C5 H11 109.395
H6 C4 H8 109.065 H6 C4 H9 109.065
H7 C5 H10 109.065 H7 C5 H11 109.065
H8 C4 H9 109.198 H10 C5 H11 109.198

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