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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

B2PLYP=FULLultrafine/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 0.3466   0.0000 0.3466 0.0000
Cl2 1.4754 0.0000 -0.7190   1.4754 -0.7190 0.0000
Cl3 -1.4754 0.0000 -0.7190   -1.4754 -0.7190 0.0000
C4 0.0000 1.2681 1.1734   0.0000 1.1734 1.2681
C5 0.0000 -1.2681 1.1734   0.0000 1.1734 -1.2681
H6 0.0000 2.1475 0.5351   0.0000 0.5351 2.1475
H7 0.0000 -2.1475 0.5351   0.0000 0.5351 -2.1475
H8 -0.8879 1.2893 1.8042   -0.8879 1.8042 1.2893
H9 0.8879 1.2893 1.8042   0.8879 1.8042 1.2893
H10 0.8879 -1.2893 1.8042   0.8879 1.8042 -1.2893
H11 -0.8879 -1.2893 1.8042   -0.8879 1.8042 -1.2893
Atom - Atom Distances (Å)
  C1 Cl2 Cl3 C4 C5 H6 H7 H8 H9 H10 H11
C1 1.8200 1.8200 1.5138 1.5138 2.1557 2.1557 2.1389 2.1389 2.1389 2.1389
Cl2 1.8200 2.9509 2.7141 2.7141 2.8916 2.8916 3.6897 2.8938 2.8938 3.6897
Cl3 1.8200 2.9509 2.7141 2.7141 2.8916 2.8916 2.8938 3.6897 3.6897 2.8938
C4 1.5138 2.7141 2.7141 2.5362 1.0866 3.4747 1.0893 1.0893 2.7797 2.7797
C5 1.5138 2.7141 2.7141 2.5362 3.4747 1.0866 2.7797 2.7797 1.0893 1.0893
H6 2.1557 2.8916 2.8916 1.0866 3.4747 4.2949 1.7707 1.7707 3.7696 3.7696
H7 2.1557 2.8916 2.8916 3.4747 1.0866 4.2949 3.7696 3.7696 1.7707 1.7707
H8 2.1389 3.6897 2.8938 1.0893 2.7797 1.7707 3.7696 1.7757 3.1309 2.5786
H9 2.1389 2.8938 3.6897 1.0893 2.7797 1.7707 3.7696 1.7757 2.5786 3.1309
H10 2.1389 2.8938 3.6897 2.7797 1.0893 3.7696 1.7707 3.1309 2.5786 1.7757
H11 2.1389 3.6897 2.8938 2.7797 1.0893 3.7696 1.7707 2.5786 3.1309 1.7757
Maximum atom distance is 4.2949Å 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 108.320 Cl2 C1 C4 108.650
Cl2 C1 C5 108.650 Cl3 C1 C4 108.650
Cl3 C1 C5 108.650 C4 C1 C5 113.793
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H6 110.921 C1 C4 H8 109.423
C1 C4 H9 109.423 C1 C5 H7 110.921
C1 C5 H10 109.423 C1 C5 H11 109.423
H6 C4 H8 108.930 H6 C4 H9 108.930
H7 C5 H10 108.930 H7 C5 H11 108.930
H8 C4 H9 109.187 H10 C5 H11 109.187

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