CH3-CHCl-CH2Cl
		Chlorine
	Nuclear Quadrupole Coupling Constants
	in 1,2-Dichloropropane
	Calculation was made of the complete nqcc tensors for 35Cl and 37Cl in each of three structural conformers of 1,2-dichloropropane shown below:
	G-			A			G+
	Results for conformer G+ are given on this page.  To see the results for conformers A and G- click on the corresponding image.
	Calculation was made on MP2/6-311+G(3df,3pd) and MP2/aug-cc-pVTZ optimized structures, each with approximate equilibrium bond lengths.  Calculated nqcc tensors are given below in Tables 1 - 5,  structure parameters in Table 6.  Rotational constants and electric dipole moments are given in Table 7.
	Energies relative to conformer A are, for the MP2/6-311+G(3df,3pd) optimized structures, G+ = 5.50 and  G- = 6.07 kJ/mole; and for the MP2/aug-cc-pVTZ optimized structures, G+ = 5.96 and  G- = 6.13 kJ/mole.
	In Tables 1 - 5, subscripts a,b,c refer to the principal axes of the inertia tensor; x,y,z to the principal axes of the nqcc tensor.  Øz,CCl (degrees) is the angle between the principal z-axis of the nqcc tensor and the CCl bond axis.  ETA = (Xxx - Xyy)/Xzz.
	Table 1.  35Cl(10) nqcc's in Conformer G+ of CH3-CH35Cl-CH235Cl(10) (MHz).  Calculation was made on the (1) MP2/6-311+G(3df,3pd) and (2) MP2/aug-cc-pVTZ optimized structures, each with approximate equilibrium bond lengths.  See below for atomic numbering.       Calc (1) Calc (2) Expt.     Xaa - 4.72 - 4.62   Xbb 26.64 26.81 Xcc - 21.92 - 22.19 Xab - 21.88 - 21.69 Xac - 48.32 - 48.36 Xbc - 25.07 - 24.90   Xxx 35.56 35.54 Xyy 37.89 37.89   Xzz - 73.46 - 73.43 ETA 0.0317 0.0320 Øz,CCl 0.35 0.37
	Table 2.  35Cl(11) nqcc's in Conformer G+ of CH3-CH35Cl(11)-CH237Cl (MHz).  Calculation was made on the (1) MP2/6-311+G(3df,3pd) and (2) MP2/aug-cc-pVTZ optimized structures, each with approximate equilibrium bond lengths.    See below for atomic numbering.       Calc (1) Calc (2) Expt.     Xaa   8.11   8.21   Xbb - 30.30 - 30.30 Xcc 22.19 22.08 Xab 42.64 42.54 Xac 19.64 19.66 Xbc - 29.77 - 22.08   Xxx 35.40 35.37 Xyy 36.04 36.03   Xzz - 71.44 - 71.40 ETA 0.0088 0.0091 Øz,CCl 0.28 0.28
	Table 3.  Cl nqcc's in Conformer G+ of CH3-CH37Cl(11)-CH235Cl(10) (MHz).  Calculation was made on the (1) MP2/6-311+G(3df,3pd) and (2) MP2/aug-cc-pVTZ optimized structures, each with approximate equilibrium bond lengths.    See below for atomic numbering.       35Cl(10) Calc (1) Calc (2) Expt.     Xaa - 3.79 - 3.70   Xbb 25.72 25.90 Xcc - 21.93 - 22.20 Xab - 22.51 - 22.32 Xac - 47.78 - 47.82 Xbc - 26.08 - 25.92   37Cl(11)   Xaa   5.20   5.28   Xbb - 22.90 - 22.91 Xcc 17.71 17.63 Xab 34.19 34.12 Xac 15.73 15.74 Xbc - 23.00 - 23.05
	Table 4.  Cl nqcc's in Conformer G+ of CH3-CH35Cl(11)-CH237Cl(10) (MHz).  Calculation was made on the (1) MP2/6-311+G(3df,3pd) and (2) MP2/aug-cc-pVTZ optimized structures, each with approximate equilibrium bond lengths.    See below for atomic numbering.       35Cl(11) Calc (1) Calc (2) Expt.     Xaa   9.04   9.15   Xbb - 31.25 - 31.25 Xcc 22.21 22.10 Xab 42.21 42.12 Xac 19.29 19.31 Xbc - 29.96 - 30.03   37Cl(10)   Xaa - 4.41 - 4.33   Xbb 21.15 21.28 Xcc - 16.74 - 16.94 Xab - 17.27 - 17.12 Xac - 38.25 - 38.28 Xbc - 19.48 - 19.35
	Table 5.  37Cl nqcc's in Conformer G+ of CH3-CH37Cl(11)-CH237Cl(10) (MHz).  Calculation was made on the (1) MP2/6-311+G(3df,3pd) and (2) MP2/aug-cc-pVTZ optimized structures, each with approximate equilibrium bond lengths.    See below for atomic numbering.       37Cl(11) Calc (1) Calc (2) Expt.     Xaa   5.96   6.05   Xbb - 23.69 - 23.69 Xcc 17.72 17.65 Xab 33.87 33.80 Xac 14.45 15.47 Xbc - 23.15 - 23.20   37Cl(10)   Xaa - 3.69 - 3.61   Xbb 20.43 20.56 Xcc - 16.74 - 16.95 Xab - 17.78 - 17.63 Xac - 37.84 - 37.87 Xbc - 20.27 - 20.14
	Table 6.  CH3-CHCl-CH2Cl, conformer G+  Heavy atom structure parameters (Å and degrees).  r(1) = MP2/6-311+G(3df,3pd) and r(2) = MP2/aug-cc-pVTZ optimized structures, each with approximate equilibrium bond lengths.  Complete structures are given here in Z-matrix format.        r(1)    r(2) Cl(10)C(1) 1.7770 1.7781 C(1)C(2) 1.5138 1.5131 C(2)Cl(11) 1.7884 1.7896 C(2)C(5) 1.5117 1.5114 C(1)C(2)C(5) 113.93 114.15 C(2)C(1)C1(10) 113.08 112.91 C(1)C(2)Cl(11) 110.12 109.91 ClC(1)C(2)Cl - 67.22 -67.39
	Table 7.  CH3-CH35Cl-CH235Cl, conformer G+  Rotational Constants (MHz), and Dipole Moments (D) on the (1) MP2/6-311+G(3df,3pd) and (2) MP2/aug-cc-pVTZ optimized structures, each with approximate equilibrium bond lengths.     Calc (1) Calc (2) Expt. A 4436.34 4435.27 B 2026.95 2031.00 C 1690.11 1694.26   |µa|   0.17   0.17 |µb|   2.09   2.09 |µc|   1.67   1.68
	t-1-Chloropropane		g-1-Chloropropane		2-Chloropropane		2,2-Dichloropropane
	2,2-Chlorofluoropropane
	G.A.Guirgis, Y.D.Hsu, A.C.Vlaservich, H.D.Stidham, and J.R.Durig, J.Mol.Struct. 378,83(1996).  IR and Raman.
	S.H.Schei and R.Stølevik, J.Mol.Struct. 128,171(1985).  ged
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						Last Modified 22 Oct 2010