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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

MP2/daug-cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
Cl1 -0.9000 1.0111 0.0000   1.3529 0.0000 -0.0454
C2 0.5772 -0.0592 0.0000   -0.4145 0.0000 0.4059
C3 0.5772 -0.8990 1.2709   -1.0602 1.2709 -0.1311
C4 0.5772 -0.8990 -1.2709   -1.0602 -1.2709 -0.1311
H5 1.4239 0.6428 0.0000   -0.4163 0.0000 1.5058
H6 1.4868 -1.5211 1.2971   -2.1202 1.2971 0.1705
H7 1.4868 -1.5211 -1.2971   -2.1202 -1.2971 0.1705
H8 0.5598 -0.2633 2.1671   -0.5604 2.1671 0.2620
H9 0.5598 -0.2633 -2.1671   -0.5604 -2.1671 0.2620
H10 -0.3028 -1.5597 1.2905   -1.0056 1.2905 -1.2301
H11 -0.3028 -1.5597 -1.2905   -1.0056 -1.2905 -1.2301
Atom - Atom Distances (Å)
  Cl1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11
Cl1 1.8241 2.7287 2.7287 2.3529 3.7137 3.7137 2.9072 2.9072 2.9379 2.9379
C2 1.8241 1.5233 1.5233 1.0999 2.1558 2.1558 2.1768 2.1768 2.1660 2.1660
C3 2.7287 1.5233 2.5418 2.1701 1.1024 2.7945 1.0989 3.4964 1.1006 2.7878
C4 2.7287 1.5233 2.5418 2.1701 2.7945 1.1024 3.4964 1.0989 2.7878 1.1006
H5 2.3529 1.0999 2.1701 2.1701 2.5237 2.5237 2.5028 2.5028 3.0819 3.0819
H6 3.7137 2.1558 1.1024 2.7945 2.5237 2.5942 1.7884 3.8003 1.7900 3.1464
H7 3.7137 2.1558 2.7945 1.1024 2.5237 2.5942 3.8003 1.7884 3.1464 1.7900
H8 2.9072 2.1768 1.0989 3.4964 2.5028 1.7884 3.8003 4.3343 1.7869 3.7921
H9 2.9072 2.1768 3.4964 1.0989 2.5028 3.8003 1.7884 4.3343 3.7921 1.7869
H10 2.9379 2.1660 1.1006 2.7878 3.0819 1.7900 3.1464 1.7869 3.7921 2.5811
H11 2.9379 2.1660 2.7878 1.1006 3.0819 3.1464 1.7900 3.7921 1.7869 2.5811
Maximum atom distance is 4.3343Å 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 108.872 Cl1 C2 C4 108.872
C3 C2 C4 113.086
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Cl1 C3 H5 56.021 C2 C3 H6 109.327
C2 C3 H8 111.193 C2 C3 H10 110.235
C2 C4 H7 109.327 C2 C4 H9 111.193
C2 C4 H11 110.235 C3 C2 H5 110.602
C4 C2 H5 110.602 H6 C3 H8 108.669
H6 C3 H10 108.694 H7 C4 H9 108.669
H7 C4 H11 108.694 H8 C3 H10 108.671
H9 C4 H11 108.671

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