return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for CH3CCl2CH3 (Propane, 2,2-dichloro-) 1A1 C2V

1910171554
InChI=1S/C3H6Cl2/c1-3(2,4)5/h1-2H3 INChIKey=ZEOVXNVKXIPWMS-UHFFFAOYSA-N

PBEPBEultrafine/aug-cc-pVTZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.3524   0.0000 0.3524 0.0000
Cl2 1.4748 0.0000 -0.7214   1.4748 -0.7214 0.0000
Cl3 -1.4748 0.0000 -0.7214   -1.4748 -0.7214 0.0000
C4 0.0000 1.2741 1.1756   0.0000 1.1756 1.2741
C5 0.0000 -1.2741 1.1756   0.0000 1.1756 -1.2741
H6 0.0000 2.1579 0.5286   0.0000 0.5286 2.1579
H7 0.0000 -2.1579 0.5286   0.0000 0.5286 -2.1579
H8 -0.8946 1.2980 1.8124   -0.8946 1.8124 1.2980
H9 0.8946 1.2980 1.8124   0.8946 1.8124 1.2980
H10 0.8946 -1.2980 1.8124   0.8946 1.8124 -1.2980
H11 -0.8946 -1.2980 1.8124   -0.8946 1.8124 -1.2980
Atom - Atom Distances (Å)
  C1 Cl2 Cl3 C4 C5 H6 H7 H8 H9 H10 H11
C1 1.8243 1.8243 1.5169 1.5169 2.1651 2.1651 2.1487 2.1487 2.1487 2.1487
Cl2 1.8243 2.9496 2.7198 2.7198 2.8973 2.8973 3.7040 2.9055 2.9055 3.7040
Cl3 1.8243 2.9496 2.7198 2.7198 2.8973 2.8973 2.9055 3.7040 3.7040 2.9055
C4 1.5169 2.7198 2.7198 2.5482 1.0953 3.4924 1.0984 1.0984 2.7967 2.7967
C5 1.5169 2.7198 2.7198 2.5482 3.4924 1.0953 2.7967 2.7967 1.0984 1.0984
H6 2.1651 2.8973 2.8973 1.0953 3.4924 4.3157 1.7855 1.7855 3.7936 3.7936
H7 2.1651 2.8973 2.8973 3.4924 1.0953 4.3157 3.7936 3.7936 1.7855 1.7855
H8 2.1487 3.7040 2.9055 1.0984 2.7967 1.7855 3.7936 1.7893 3.1528 2.5959
H9 2.1487 2.9055 3.7040 1.0984 2.7967 1.7855 3.7936 1.7893 2.5959 3.1528
H10 2.1487 2.9055 3.7040 2.7967 1.0984 3.7936 1.7855 3.1528 2.5959 1.7893
H11 2.1487 3.7040 2.9055 2.7967 1.0984 3.7936 1.7855 2.5959 3.1528 1.7893
Maximum atom distance is 4.3157Å 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 107.884 Cl2 C1 C4 108.629
Cl2 C1 C5 108.629 Cl3 C1 C4 108.629
Cl3 C1 C5 108.629 C4 C1 C5 114.264
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H6 110.925 C1 C4 H8 109.444
C1 C4 H9 109.444 C1 C5 H7 110.925
C1 C5 H10 109.444 C1 C5 H11 109.444
H6 C4 H8 108.962 H6 C4 H9 108.962
H7 C5 H10 108.962 H7 C5 H11 108.962
H8 C4 H9 109.075 H10 C5 H11 109.075

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