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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

B3LYPultrafine/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
Cl1 -0.8962 1.0254 0.0000   -0.5684 -0.6930 1.0254
C2 0.5743 -0.0772 0.0000   0.3642 0.4440 -0.0772
C3 0.5743 -0.9055 1.2708   1.3468 -0.3618 -0.9055
C4 0.5743 -0.9055 -1.2708   -0.6184 1.2499 -0.9055
H5 1.4119 0.6166 0.0000   0.8954 1.0917 0.6166
H6 1.4746 -1.5239 1.3012   1.9412 0.3150 -1.5239
H7 1.4746 -1.5239 -1.3012   -0.0709 1.9653 -1.5239
H8 0.5631 -0.2723 2.1560   2.0242 -0.9319 -0.2723
H9 0.5631 -0.2723 -2.1560   -1.3099 1.8027 -0.2723
H10 -0.2944 -1.5632 1.3055   0.8228 -1.0555 -1.5632
H11 -0.2944 -1.5632 -1.3055   -1.1961 0.6003 -1.5632
Atom - Atom Distances (Å)
  Cl1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11
Cl1 1.8380 2.7397 2.7397 2.3441 3.7166 3.7166 2.9090 2.9090 2.9610 2.9610
C2 1.8380 1.5169 1.5169 1.0876 2.1440 2.1440 2.1649 2.1649 2.1604 2.1604
C3 2.7397 1.5169 2.5416 2.1525 1.0927 2.7943 1.0885 3.4849 1.0901 2.7973
C4 2.7397 1.5169 2.5416 2.1525 2.7943 1.0927 3.4849 1.0885 2.7973 1.0901
H5 2.3441 1.0876 2.1525 2.1525 2.5057 2.5057 2.4818 2.4818 3.0606 3.0606
H6 3.7166 2.1440 1.0927 2.7943 2.5057 2.6024 1.7686 3.7881 1.7694 3.1505
H7 3.7166 2.1440 2.7943 1.0927 2.5057 2.6024 3.7881 1.7686 3.1505 1.7694
H8 2.9090 2.1649 1.0885 3.4849 2.4818 1.7686 3.7881 4.3121 1.7678 3.7927
H9 2.9090 2.1649 3.4849 1.0885 2.4818 3.7881 1.7686 4.3121 3.7927 1.7678
H10 2.9610 2.1604 1.0901 2.7973 3.0606 1.7694 3.1505 1.7678 3.7927 2.6111
H11 2.9610 2.1604 2.7973 1.0901 3.0606 3.1505 1.7694 3.7927 1.7678 2.6111
Maximum atom distance is 4.3121Å 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 109.122 Cl1 C2 C4 109.122
C3 C2 C4 113.804
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Cl1 C3 H5 55.712 C2 C3 H6 109.410
C2 C3 H8 111.325 C2 C3 H10 110.864
C2 C4 H7 109.410 C2 C4 H9 111.325
C2 C4 H11 110.864 C3 C2 H5 110.384
C4 C2 H5 110.384 H6 C3 H8 108.364
H6 C3 H10 108.319 H7 C4 H9 108.364
H7 C4 H11 108.319 H8 C3 H10 108.474
H9 C4 H11 108.474

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