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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

TPSSh/aug-cc-pVQZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
Cl1 -0.8957 1.0168 0.0000   -0.5697 -0.6912 1.0168
C2 0.5740 -0.0703 0.0000   0.3651 0.4430 -0.0703
C3 0.5740 -0.9006 1.2710   1.3459 -0.3654 -0.9006
C4 0.5740 -0.9006 -1.2710   -0.6157 1.2513 -0.9006
H5 1.4096 0.6276 0.0000   0.8965 1.0878 0.6276
H6 1.4777 -1.5157 1.2998   1.9429 0.3137 -1.5157
H7 1.4777 -1.5157 -1.2998   -0.0632 1.9670 -1.5157
H8 0.5588 -0.2660 2.1562   2.0193 -0.9401 -0.2660
H9 0.5588 -0.2660 -2.1562   -1.3085 1.8026 -0.2660
H10 -0.2940 -1.5604 1.3002   0.8163 -1.0538 -1.5604
H11 -0.2940 -1.5604 -1.3002   -1.1903 0.6000 -1.5604
Atom - Atom Distances (Å)
  Cl1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11
Cl1 1.8281 2.7298 2.7298 2.3380 3.7062 3.7062 2.9000 2.9000 2.9486 2.9486
C2 1.8281 1.5181 1.5181 1.0887 2.1436 2.1436 2.1651 2.1651 2.1597 2.1597
C3 2.7298 1.5181 2.5419 2.1561 1.0935 2.7935 1.0893 3.4854 1.0907 2.7927
C4 2.7298 1.5181 2.5419 2.1561 2.7935 1.0935 3.4854 1.0893 2.7927 1.0907
H5 2.3380 1.0887 2.1561 2.1561 2.5075 2.5075 2.4842 2.4842 3.0627 3.0627
H6 3.7062 2.1436 1.0935 2.7935 2.5075 2.5996 1.7719 3.7881 1.7723 3.1465
H7 3.7062 2.1436 2.7935 1.0935 2.5075 2.5996 3.7881 1.7719 3.1465 1.7723
H8 2.9000 2.1651 1.0893 3.4854 2.4842 1.7719 3.7881 4.3124 1.7708 3.7880
H9 2.9000 2.1651 3.4854 1.0893 2.4842 3.7881 1.7719 4.3124 3.7880 1.7708
H10 2.9486 2.1597 1.0907 2.7927 3.0627 1.7723 3.1465 1.7708 3.7880 2.6003
H11 2.9486 2.1597 2.7927 1.0907 3.0627 3.1465 1.7723 3.7880 1.7708 2.6003
Maximum atom distance is 4.3124Å 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 108.979 Cl1 C2 C4 108.979
C3 C2 C4 113.688
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Cl1 C3 H5 55.695 C2 C3 H6 109.251
C2 C3 H8 111.206 C2 C3 H10 110.687
C2 C4 H7 109.251 C2 C4 H9 111.206
C2 C4 H11 110.687 C3 C2 H5 110.523
C4 C2 H5 110.523 H6 C3 H8 108.529
H6 C3 H10 108.464 H7 C4 H9 108.529
H7 C4 H11 108.464 H8 C3 H10 108.636
H9 C4 H11 108.636

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