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 A are given on this page.  To see the results for conformers G- 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 A 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 - 58.77 - 58.59   Xbb 28.58 28.45 Xcc 30.19 30.14 Xab - 26.54 - 26.62 Xac 23.15 23.15 Xbc   7.82   7.85   Xxx 34.76 34.72 Xyy 37.27 37.21   Xzz - 72.03 - 71.92 ETA 0.0349 0.0346 Øz,CCl 0.31 0.31
	Table 2.  35Cl(11) nqcc's in Conformer A 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 - 51.98 - 51.77   Xbb 20.70 20.54 Xcc 31.28 31.22 Xab - 35.54 - 35.61 Xac 17.46 17.45 Xbc   8.19   8.22   Xxx 34.08 34.03 Xyy 36.05 35.99   Xzz - 70.13 - 70.03 ETA 0.0281 0.0280 Øz,CCl 0.66 0.63
	Table 3.  Cl nqcc's in Conformer A 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 - 59.08 - 58.90   Xbb 28.90 28.78 Xcc 30.18 30.13 Xab - 26.00 - 26.08 Xac 23.22 23.21 Xbc   7.69   7.71   37Cl(11)   Xaa - 41.30 - 41.14   Xbb 16.66 16.53 Xcc 24.64 24.60 Xab - 27.65 - 27.71 Xac 13.82 13.81 Xbc   6.38   6.40
	Table 4.  Cl nqcc's in Conformer A 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 - 51.82 - 51.62   Xbb 20.52 20.37 Xcc 31.30 31.25 Xab - 35.72 - 35.79 Xac 17.38 17.37 Xbc   8.21   8.24   37Cl(10)   Xaa - 46.24 - 46.10   Xbb 22.42 22.32 Xcc 23.82 23.78 Xab - 21.09 - 21.16 Xac 18.18 18.17 Xbc   6.20   6.22
	Table 5.  37Cl nqcc's in Conformer A 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 - 41.18 - 41.01   Xbb 16.51 16.39 Xcc 24.66 24.62 Xab - 27.81 - 27.86 Xac 13.76 13.75 Xbc   6.40   6.42   37Cl(10)   Xaa - 46.48 - 46.34   Xbb 22.67 22.57 Xcc 23.81 23.77 Xab - 20.67 - 20.74 Xac 18.23 18.23 Xbc   6.09   6.11
	Table 6.  CH3-CHCl-CH2Cl, conformer A.  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) 1.7829 1.7846 C(1)C(2) 1.5142 1.5132 C(2)Cl(11) 1.7944 1.7959 C(2)C(5) 1.5107 1.5103 C(1)C(2)C(5) 113.66 113.88 C(2)C(1)C1(10) 110.37 110.09 C(1)C(2)Cl(11) 106.28 105.99 ClC(1)C(2)Cl 173.68 173.70
	Table 7.  CH3-CH35Cl-CH235Cl, conformer A.  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 6953.76 6966.22 B 1485.11 1482.68 C 1279.16 1277.65   |µa|   0.01   0.01 |µb|   0.49   0.49 |µc|   0.07   0.07
	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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						CH3CHClCH2Cl_A.html
						Last Modified 17 Oct 2010