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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

HSEh1PBE/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 0.3398   0.0000 0.3398 0.0000
Cl2 1.4651 0.0000 -0.7166   1.4651 -0.7166 0.0000
Cl3 -1.4651 0.0000 -0.7166   -1.4651 -0.7166 0.0000
C4 0.0000 1.2668 1.1703   0.0000 1.1703 1.2668
C5 0.0000 -1.2668 1.1703   0.0000 1.1703 -1.2668
H6 0.0000 2.1513 0.5318   0.0000 0.5318 2.1513
H7 0.0000 -2.1513 0.5318   0.0000 0.5318 -2.1513
H8 -0.8905 1.2861 1.8046   -0.8905 1.8046 1.2861
H9 0.8905 1.2861 1.8046   0.8905 1.8046 1.2861
H10 0.8905 -1.2861 1.8046   0.8905 1.8046 -1.2861
H11 -0.8905 -1.2861 1.8046   -0.8905 1.8046 -1.2861
Atom - Atom Distances (Å)
  C1 Cl2 Cl3 C4 C5 H6 H7 H8 H9 H10 H11
C1 1.8062 1.8062 1.5148 1.5148 2.1599 2.1599 2.1430 2.1430 2.1430 2.1430
Cl2 1.8062 2.9301 2.7041 2.7041 2.8867 2.8867 3.6823 2.8880 2.8880 3.6823
Cl3 1.8062 2.9301 2.7041 2.7041 2.8867 2.8867 2.8880 3.6823 3.6823 2.8880
C4 1.5148 2.7041 2.7041 2.5337 1.0909 3.4773 1.0935 1.0935 2.7772 2.7772
C5 1.5148 2.7041 2.7041 2.5337 3.4773 1.0909 2.7772 2.7772 1.0935 1.0935
H6 2.1599 2.8867 2.8867 1.0909 3.4773 4.3027 1.7781 1.7781 3.7721 3.7721
H7 2.1599 2.8867 2.8867 3.4773 1.0909 4.3027 3.7721 3.7721 1.7781 1.7781
H8 2.1430 3.6823 2.8880 1.0935 2.7772 1.7781 3.7721 1.7810 3.1286 2.5722
H9 2.1430 2.8880 3.6823 1.0935 2.7772 1.7781 3.7721 1.7810 2.5722 3.1286
H10 2.1430 2.8880 3.6823 2.7772 1.0935 3.7721 1.7781 3.1286 2.5722 1.7810
H11 2.1430 3.6823 2.8880 2.7772 1.0935 3.7721 1.7781 2.5722 3.1286 1.7810
Maximum atom distance is 4.3027Å 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 108.408 Cl2 C1 C4 108.704
Cl2 C1 C5 108.704 Cl3 C1 C4 108.704
Cl3 C1 C5 108.704 C4 C1 C5 113.505
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H6 110.928 C1 C4 H8 109.435
C1 C4 H9 109.435 C1 C5 H7 110.928
C1 C5 H10 109.435 C1 C5 H11 109.435
H6 C4 H8 108.979 H6 C4 H9 108.979
H7 C5 H10 108.979 H7 C5 H11 108.979
H8 C4 H9 109.055 H10 C5 H11 109.055

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