CH2Cl-CH2-CH2OH
		Chlorine
	Nuclear Quadrupole Coupling Constants
		in 3-Chloropropan-1-ol, Ggt
	Calculation of the chlorine nqcc tensors in 3-Chloropropan-1-ol, Ggt was made here on an ropt structure given by MP2/6-311+G(3df,3pd) optimization with approximate equilibrium CC and CCl bond lengths.  These nqcc's are compared with experimental nqcc's [1] in Table 1.  Structure parameters are given in Table 2, rotational constants and dipole moments in Table 3.
	In Table 1, subscripts a,b,c refer to the principal axes of the inertia tensor, subscripts x,y,z to the principal axes of the nqcc tensor.  Ø (degrees) is the angle between its subscripted parameters.  ETA = (Xxx - Xyy)/Xzz.
	RSD is the residual standard deviation of the calibration of the B1LYP/TZV(3df,2p) model for calculation of the nqcc's, which may be taken as an estimate of the uncertainty in the calculated nqcc's.
	Table 1.  Chlorine nqcc's in 3-Chloropropan-1-ol, Ggt (MHz).     Calc Expt [1]     35Cl Xaa - 11.74                  ? 12.1(7) Xbb - 2.01                  ? - 7.6(4) Xcc 13.75 Xab - 42.11 Xac - 30.73 Xbc - 28.18   RSD 0.49 (1.1 %)   Xxx 34.27 Xyy 35.75 Xzz - 70.02 ETA 0.021 Øz,CCl   37Cl Xaa - 9.80 Xbb - 1.31 Xcc 11.11 Xab - 33.27 Xac - 24.20 Xbc - 21.93   RSD 0.44 (1.1 %)
	Table 2.  3-Chloropropan-1-ol, Ggt  MP2/6-311+G(3df,3pd) optimized structure parameters (Å and degrees).  Approximate equilibrium CC and CCl bond lengths are given in parentheses.    C  C,1,B1  H,1,B2,2,A1  H,1,B3,2,A2,3,D1,0  C,2,B4,1,A3,4,D2,0  H,2,B5,1,A4,5,D3,0  H,2,B6,1,A5,5,D4,0  H,5,B7,2,A6,1,D5,0  H,5,B8,2,A7,1,D6,0  Cl,1,B9,2,A8,5,D7,0  O,5,B10,2,A9,1,D8,0  H,11,B11,5,A10,2,D9,0       Variables:  B1=1.51468202     (1.5129)  B2=1.08533534  B3=1.0858749  B4=1.51266693     (1.5110)  B5=1.09024336  B6=1.09224579  B7=1.09177946  B8=1.09250787  B9=1.78406914     (1.7886)  B10=1.42347749  B11=0.95918691  A1=110.898632  A2=111.22495785  A3=112.90440591  A4=109.92017566  A5=107.71347  A6=109.95015565  A7=109.57969269  A8=111.40021813  A9=107.15169224  A10=108.51616833  D1=122.4064803  D2=176.21559471  D3=122.529618  D4=-119.96666293  D5=60.06011543  D6=179.36650318  D7=-65.0869719  D8=-60.45047334  D9=171.99393195
	Table 3.  3-Chloropropan-1-ol, Ggt, 35Cl species.  Rotational constants (MHz) and dipole moments (D). Calc Expt [1] A 7492.4 7533.57(3) B 2116.6 2058.721(2) C 1967.6 1919.209(2)   |µa| 1.62 1.58 |µb| 0.45 |µc| 0.63
	[1] M.J.Fuller, E.B.Wilson, and W.Caminati, J.Mol.Spectrosc. 96,131(1982).
	H.M.Badawi and W.Förner, Spectrochimica Acta Part A 71,1095(2008).
	1-Chloropropan-2-ol (m-ga)				2-Chloropropan-1-ol (g-ga)
	1-Chloropropan-2-ol (h-gg)				2-Chloropropan-1-ol (g'-ga)
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	Molecules/Chlorine
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						Last Modified 28 April 2013