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Geometry for CH3CHClCH3 (Propane, 2-chloro-) 1A' CS

1910171554
InChI=1S/C3H7Cl/c1-3(2)4/h3H,1-2H3 INChIKey=ULYZAYCEDJDHCC-UHFFFAOYSA-N

B3LYP/CEP-121G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
Cl1 -0.9631 1.0303 0.0000   1.4097 0.0000 -0.0431
C2 0.6207 -0.0820 0.0000   -0.4714 0.0000 0.4120
C3 0.6207 -0.9115 1.2929   -1.0944 1.2929 -0.1356
C4 0.6207 -0.9115 -1.2929   -1.0944 -1.2929 -0.1356
H5 1.4236 0.6613 0.0000   -0.4433 0.0000 1.5058
H6 1.5418 -1.5124 1.3371   -2.1539 1.3371 0.1594
H7 1.5418 -1.5124 -1.3371   -2.1539 -1.3371 0.1594
H8 0.5842 -0.2683 2.1783   -0.5872 2.1783 0.2616
H9 0.5842 -0.2683 -2.1783   -0.5872 -2.1783 0.2616
H10 -0.2380 -1.5924 1.3200   -1.0388 1.3200 -1.2301
H11 -0.2380 -1.5924 -1.3200   -1.0388 -1.3200 -1.2301
Atom - Atom Distances (Å)
  Cl1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11
Cl1 1.9354 2.8197 2.8197 2.4151 3.8115 3.8115 2.9708 2.9708 3.0243 3.0243
C2 1.9354 1.5361 1.5361 1.0941 2.1638 2.1638 2.1866 2.1866 2.1820 2.1820
C3 2.8197 1.5361 2.5859 2.1885 1.1007 2.8507 1.0949 3.5306 1.0963 2.8335
C4 2.8197 1.5361 2.5859 2.1885 2.8507 1.1007 3.5306 1.0949 2.8335 1.0963
H5 2.4151 1.0941 2.1885 2.1885 2.5547 2.5547 2.5127 2.5127 3.0955 3.0955
H6 3.8115 2.1638 1.1007 2.8507 2.5547 2.6742 1.7811 3.8501 1.7817 3.1991
H7 3.8115 2.1638 2.8507 1.1007 2.5547 2.6742 3.8501 1.7811 3.1991 1.7817
H8 2.9708 2.1866 1.0949 3.5306 2.5127 1.7811 3.8501 4.3567 1.7793 3.8298
H9 2.9708 2.1866 3.5306 1.0949 2.5127 3.8501 1.7811 4.3567 3.8298 1.7793
H10 3.0243 2.1820 1.0963 2.8335 3.0955 1.7817 3.1991 1.7793 3.8298 2.6400
H11 3.0243 2.1820 2.8335 1.0963 3.0955 3.1991 1.7817 3.8298 1.7793 2.6400
Maximum atom distance is 4.3567Å between atoms H8 and H9.
picture of Propane, 2-chloro-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Cl1 C2 C3 108.078 Cl1 C2 C4 108.078
C3 C2 C4 114.639
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Cl1 C3 H5 55.965 C2 C3 H6 109.181
C2 C3 H8 111.313 C2 C3 H10 110.863
C2 C4 H7 109.181 C2 C4 H9 111.313
C2 C4 H11 110.863 C3 C2 H5 111.520
C4 C2 H5 111.520 H6 C3 H8 108.432
H6 C3 H10 108.388 H7 C4 H9 108.432
H7 C4 H11 108.388 H8 C3 H10 108.587
H9 C4 H11 108.587

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