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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

wB97X-D/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 1.4674 0.0000 -0.7202   1.4674 -0.7202 0.0000
Cl3 -1.4674 0.0000 -0.7202   -1.4674 -0.7202 0.0000
C4 0.0000 1.2691 1.1766   0.0000 1.1766 1.2691
C5 0.0000 -1.2691 1.1766   0.0000 1.1766 -1.2691
H6 0.0000 2.1567 0.5411   0.0000 0.5411 2.1567
H7 0.0000 -2.1567 0.5411   0.0000 0.5411 -2.1567
H8 -0.8907 1.2854 1.8116   -0.8907 1.8116 1.2854
H9 0.8907 1.2854 1.8116   0.8907 1.8116 1.2854
H10 0.8907 -1.2854 1.8116   0.8907 1.8116 -1.2854
H11 -0.8907 -1.2854 1.8116   -0.8907 1.8116 -1.2854
Atom - Atom Distances (Å)
  C1 Cl2 Cl3 C4 C5 H6 H7 H8 H9 H10 H11
C1 1.8102 1.8102 1.5201 1.5201 2.1661 2.1661 2.1474 2.1474 2.1474 2.1474
Cl2 1.8102 2.9347 2.7132 2.7132 2.8975 2.8975 3.6908 2.8973 2.8973 3.6908
Cl3 1.8102 2.9347 2.7132 2.7132 2.8975 2.8975 2.8973 3.6908 3.6908 2.8973
C4 1.5201 2.7132 2.7132 2.5381 1.0917 3.4842 1.0940 1.0940 2.7788 2.7788
C5 1.5201 2.7132 2.7132 2.5381 3.4842 1.0917 2.7788 2.7788 1.0940 1.0940
H6 2.1661 2.8975 2.8975 1.0917 3.4842 4.3134 1.7795 1.7795 3.7756 3.7756
H7 2.1661 2.8975 2.8975 3.4842 1.0917 4.3134 3.7756 3.7756 1.7795 1.7795
H8 2.1474 3.6908 2.8973 1.0940 2.7788 1.7795 3.7756 1.7814 3.1276 2.5708
H9 2.1474 2.8973 3.6908 1.0940 2.7788 1.7795 3.7756 1.7814 2.5708 3.1276
H10 2.1474 2.8973 3.6908 2.7788 1.0940 3.7756 1.7795 3.1276 2.5708 1.7814
H11 2.1474 3.6908 2.8973 2.7788 1.0940 3.7756 1.7795 2.5708 3.1276 1.7814
Maximum atom distance is 4.3134Å 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 108.312 Cl2 C1 C4 108.804
Cl2 C1 C5 108.804 Cl3 C1 C4 108.804
Cl3 C1 C5 108.804 C4 C1 C5 113.205
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H6 111.003 C1 C4 H8 109.387
C1 C4 H9 109.387 C1 C5 H7 111.003
C1 C5 H10 109.387 C1 C5 H11 109.387
H6 C4 H8 109.013 H6 C4 H9 109.013
H7 C5 H10 109.013 H7 C5 H11 109.013
H8 C4 H9 109.007 H10 C5 H11 109.007

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