CH3-CC-CH2Cl
	Chlorine
	Nuclear Quadrupole Coupling Constants
		in 1-Chloro-2-butyne
	Calculation of the chlorine nqcc's in 1-chloro-2-butyne was made on a structure obtained by MP2/cc-pVTZ optimization.  These nqcc's are given in Table 1.  Structure parameters are given in Table 2, rotational constants 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.  The nqcc y-axis is chosen coincident with the inertia c-axis, these are perpendicular to the symmetry plane of the molecule.  Ø (degrees) is the angle between its subscripted parameters. ETA = (Xxx - Xyy)/Xzz.
	RSD is the residual standard deviation of calibration of the B1LYP/TZV(3df,2p) model for calculation of the Cl efg's/nqcc's.
	Table 1. Chlorine nqcc's in CH3-CC-CH2Cl (MHz).  Calculation was made on the MP2/cc-pVTZ(G03) optimized molecular structure (ropt).     Calc. Expt.     35Cl Xaa - 11.53 Xbb - 26.86 Xcc 38.39 |Xab| 56.46   RSD 0.49 (1.1 %)   Xxx 37.78 Xyy 38.39 Xzz - 76.17 ETA 0.00802 Øz,a 131.13 Øa,CCl 130.95 Øz,CCl     0.18   37Cl Xaa - 9.52 Xbb - 20.74 Xcc 30.26 |Xab| 44.55   RSD 0.44 (1.1 %)
	Table 2. Molecular structure parameters, MP2/cc-pVTZ ropt (Å and degrees).    C  H,1,B1  H,1,B2,2,A1  H,1,B3,2,A2,3,D1,0  C,1,B4,2,A3,3,D2,0  C,5,B5,2,A4,1,D3,0  C,6,B6,2,A5,1,D4,0  H,7,B7,6,A6,2,D5,0  H,7,B8,6,A7,8,D6,0  Cl,7,B9,6,A8,9,D7,0  B1=1.08899496  B2=1.08899496  B3=1.08918017  B4=1.45745553  B5=1.21697222  B6=1.44817269  B7=1.08689403  B8=1.08689403  B9=1.79878078  A1=108.30788053  A2=108.21721674  A3=110.67151306  A4=150.91553389  A5=161.58360433  A6=111.57200824  A7=111.57200824  A8=111.5658178  D1=-117.10088239  D2=121.48360266  D3=179.52427569  D4=-179.8947836  D5=58.62428316  D6=122.55190269  D7=118.72404865
	Table 3.  Rotational Constants (MHz), 35Cl species. Calc. Expt. [1] A 15952. 16039.(14) B   1489.   1489.03(2) C   1386.   1385.035(9)
	[1] V.M.Stolwijk and B.P. van Eijck, J.Mol.Spectrosc. 124,92(1987).
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	Molecules/Chlorine
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						Last modified 27 Aug 2015