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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

BLYP/aug-cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
Cl1 -0.9172 1.0374 0.0000   1.3840 0.0000 -0.0442
C2 0.5877 -0.0843 0.0000   -0.4400 0.0000 0.3987
C3 0.5877 -0.9148 1.2859   -1.0794 1.2859 -0.1313
C4 0.5877 -0.9148 -1.2859   -1.0794 -1.2859 -0.1313
H5 1.4281 0.6297 0.0000   -0.4265 0.0000 1.5014
H6 1.5050 -1.5354 1.3159   -2.1425 1.3159 0.1790
H7 1.5050 -1.5354 -1.3159   -2.1425 -1.3159 0.1790
H8 0.5761 -0.2689 2.1799   -0.5747 2.1799 0.2720
H9 0.5761 -0.2689 -2.1799   -0.5747 -2.1799 0.2720
H10 -0.2887 -1.5863 1.3226   -1.0372 1.3226 -1.2345
H11 -0.2887 -1.5863 -1.3226   -1.0372 -1.3226 -1.2345
Atom - Atom Distances (Å)
  Cl1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11
Cl1 1.8769 2.7801 2.7801 2.3805 3.7706 3.7706 2.9476 2.9476 3.0046 3.0046
C2 1.8769 1.5307 1.5307 1.1028 2.1630 2.1630 2.1878 2.1878 2.1848 2.1848
C3 2.7801 1.5307 2.5717 2.1783 1.1079 2.8277 1.1030 3.5255 1.1047 2.8325
C4 2.7801 1.5307 2.5717 2.1783 2.8277 1.1079 3.5255 1.1030 2.8325 1.1047
H5 2.3805 1.1028 2.1783 2.1783 2.5347 2.5347 2.5071 2.5071 3.0995 3.0995
H6 3.7706 2.1630 1.1079 2.8277 2.5347 2.6318 1.7926 3.8324 1.7944 3.1908
H7 3.7706 2.1630 2.8277 1.1079 2.5347 2.6318 3.8324 1.7926 3.1908 1.7944
H8 2.9476 2.1878 1.1030 3.5255 2.5071 1.7926 3.8324 4.3598 1.7940 3.8407
H9 2.9476 2.1878 3.5255 1.1030 2.5071 3.8324 1.7926 4.3598 3.8407 1.7940
H10 3.0046 2.1848 1.1047 2.8325 3.0995 1.7944 3.1908 1.7940 3.8407 2.6451
H11 3.0046 2.1848 2.8325 1.1047 3.0995 3.1908 1.7944 3.8407 1.7940 2.6451
Maximum atom distance is 4.3598Å 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 108.919 Cl1 C2 C4 108.919
C3 C2 C4 114.287
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Cl1 C3 H5 55.802 C2 C3 H6 109.065
C2 C3 H8 111.298 C2 C3 H10 110.959
C2 C4 H7 109.065 C2 C4 H9 111.298
C2 C4 H11 110.959 C3 C2 H5 110.565
C4 C2 H5 110.565 H6 C3 H8 108.343
H6 C3 H10 108.390 H7 C4 H9 108.343
H7 C4 H11 108.390 H8 C3 H10 108.706
H9 C4 H11 108.706

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