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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/Def2TZVPP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
Cl1 -0.8918 1.0253 0.0000   1.3581 0.0000 -0.0446
C2 0.5712 -0.0759 0.0000   -0.4194 0.0000 0.3951
C3 0.5712 -0.9056 1.2704   -1.0629 1.2704 -0.1285
C4 0.5712 -0.9056 -1.2704   -1.0629 -1.2704 -0.1285
H5 1.4125 0.6142 0.0000   -0.4151 0.0000 1.4833
H6 1.4701 -1.5261 1.2997   -2.1116 1.2997 0.1771
H7 1.4701 -1.5261 -1.2997   -2.1116 -1.2997 0.1771
H8 0.5619 -0.2730 2.1562   -0.5664 2.1562 0.2636
H9 0.5619 -0.2730 -2.1562   -0.5664 -2.1562 0.2636
H10 -0.2991 -1.5613 1.3052   -1.0223 1.3052 -1.2174
H11 -0.2991 -1.5613 -1.3052   -1.0223 -1.3052 -1.2174
Atom - Atom Distances (Å)
  Cl1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11
Cl1 1.8311 2.7354 2.7354 2.3407 3.7118 3.7118 2.9065 2.9065 2.9572 2.9572
C2 1.8311 1.5173 1.5173 1.0881 2.1448 2.1448 2.1652 2.1652 2.1604 2.1604
C3 2.7354 1.5173 2.5407 2.1520 1.0927 2.7925 1.0886 3.4845 1.0903 2.7966
C4 2.7354 1.5173 2.5407 2.1520 2.7925 1.0927 3.4845 1.0886 2.7966 1.0903
H5 2.3407 1.0881 2.1520 2.1520 2.5046 2.5046 2.4819 2.4819 3.0604 3.0604
H6 3.7118 2.1448 1.0927 2.7925 2.5046 2.5994 1.7689 3.7866 1.7696 3.1491
H7 3.7118 2.1448 2.7925 1.0927 2.5046 2.5994 3.7866 1.7689 3.1491 1.7696
H8 2.9065 2.1652 1.0886 3.4845 2.4819 1.7689 3.7866 4.3125 1.7679 3.7925
H9 2.9065 2.1652 3.4845 1.0886 2.4819 3.7866 1.7689 4.3125 3.7925 1.7679
H10 2.9572 2.1604 1.0903 2.7966 3.0604 1.7696 3.1491 1.7679 3.7925 2.6104
H11 2.9572 2.1604 2.7966 1.0903 3.0604 3.1491 1.7696 3.7925 1.7679 2.6104
Maximum atom distance is 4.3125Å 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 109.199 Cl1 C2 C4 109.199
C3 C2 C4 113.702
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Cl1 C3 H5 55.699 C2 C3 H6 109.452
C2 C3 H8 111.318 C2 C3 H10 110.833
C2 C4 H7 109.452 C2 C4 H9 111.318
C2 C4 H11 110.833 C3 C2 H5 110.290
C4 C2 H5 110.290 H6 C3 H8 108.371
H6 C3 H10 108.320 H7 C4 H9 108.371
H7 C4 H11 108.320 H8 C3 H10 108.464
H9 C4 H11 108.464

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