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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

B3PW91/TZVP


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.3482   0.0000 0.3482 0.0000
Cl2 1.4725 0.0000 -0.7188   1.4725 -0.7188 0.0000
Cl3 -1.4725 0.0000 -0.7188   -1.4725 -0.7188 0.0000
C4 0.0000 1.2677 1.1720   0.0000 1.1720 1.2677
C5 0.0000 -1.2677 1.1720   0.0000 1.1720 -1.2677
H6 0.0000 2.1485 0.5317   0.0000 0.5317 2.1485
H7 0.0000 -2.1485 0.5317   0.0000 0.5317 -2.1485
H8 -0.8889 1.2916 1.8054   -0.8889 1.8054 1.2916
H9 0.8889 1.2916 1.8054   0.8889 1.8054 1.2916
H10 0.8889 -1.2916 1.8054   0.8889 1.8054 -1.2916
H11 -0.8889 -1.2916 1.8054   -0.8889 1.8054 -1.2916
Atom - Atom Distances (Å)
  C1 Cl2 Cl3 C4 C5 H6 H7 H8 H9 H10 H11
C1 1.8184 1.8184 1.5119 1.5119 2.1563 2.1563 2.1405 2.1405 2.1405 2.1405
Cl2 1.8184 2.9450 2.7112 2.7112 2.8893 2.8893 3.6899 2.8949 2.8949 3.6899
Cl3 1.8184 2.9450 2.7112 2.7112 2.8893 2.8893 2.8949 3.6899 3.6899 2.8949
C4 1.5119 2.7112 2.7112 2.5354 1.0889 3.4757 1.0917 1.0917 2.7823 2.7823
C5 1.5119 2.7112 2.7112 2.5354 3.4757 1.0889 2.7823 2.7823 1.0917 1.0917
H6 2.1563 2.8893 2.8893 1.0889 3.4757 4.2970 1.7739 1.7739 3.7744 3.7744
H7 2.1563 2.8893 2.8893 3.4757 1.0889 4.2970 3.7744 3.7744 1.7739 1.7739
H8 2.1405 3.6899 2.8949 1.0917 2.7823 1.7739 3.7744 1.7778 3.1357 2.5831
H9 2.1405 2.8949 3.6899 1.0917 2.7823 1.7739 3.7744 1.7778 2.5831 3.1357
H10 2.1405 2.8949 3.6899 2.7823 1.0917 3.7744 1.7739 3.1357 2.5831 1.7778
H11 2.1405 3.6899 2.8949 2.7823 1.0917 3.7744 1.7739 2.5831 3.1357 1.7778
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 108.144 Cl2 C1 C4 108.646
Cl2 C1 C5 108.646 Cl3 C1 C4 108.646
Cl3 C1 C5 108.646 C4 C1 C5 113.967
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H6 110.967 C1 C4 H8 109.538
C1 C4 H9 109.538 C1 C5 H7 110.967
C1 C5 H10 109.538 C1 C5 H11 109.538
H6 C4 H8 108.874 H6 C4 H9 108.874
H7 C5 H10 108.874 H7 C5 H11 108.874
H8 C4 H9 109.016 H10 C5 H11 109.016

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