C5H10Si(H)-N=C=O
		Nitrogen
	Nuclear Quadrupole Coupling Constants
		in 1-Isocyanato-1-silacyclohexane, eq.
	The microwave spectrum of 1-isocyanato-1-silacyclohexane, eq. was observed and assigned by Seifert, et al. [1].
	Calculation of the 14N nqcc tensor was made here on ropt molecular structures given by HF/6-31G(3d,3p) and B3P86/6-31G(3d,3p) optimization.  These calculated nqcc's are compared with the (limited) experimental values [1] in Table 1.  Structure parameters in Z-matrix format 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; x,y,z to the principal axes of the nqcc tensor.  ETA = (Xxx - Xyy)/Xzz.  Ø is the angle between its subcripted parameters.
	RSD is the calibration residual standard deviation of the B3PW91/6-311+G(df,pd) model for calculation of nitrogen efg's/nqcc's.
	Table 1.  14N nqcc's in 1-isocyanato-1-silacyclohexane, eq. (MHz).  Calculation was made on (1) HF/6-31G(3d,3p) and (2) B3P86/6-31G(3d,3p) ropt structures.   Calc (1) Calc (2)  Expt [1]   14N Xaa 1.633 1.708 1.641(53) * Xbb - 0.835 - 0.877 Xcc - 0.798 - 0.831 Xac - 0.450 - 0.490 RSD 0.030 (1.3 %) 0.030 (1.3 %) Xxx - 0.879 - 0.923 Xyy - 0.835 - 0.877 Xzz 1.714 1.800 ETA - 0.0259 - 0.0255 Øz,a 10.15 10.56 Øa,NC   4.37   7.11 Øz,NC   5.78   3.45
	* Derived here from experimental 1.5Xaa = 2.461(80) MHz.
	Table 2. 1-Isocyanato-1-silacyclohexane, eq.  HF/6-31G(3d,3p) and B3P86/6-31G(3d,3p) ropt structure parameters (Å and degrees).  Si  C,1,B1  C,2,B2,1,A1  C,3,B3,2,A2,1,D1,0  C,4,B4,3,A3,2,D2,0  C,5,B5,4,A4,3,D3,0  H,3,B6,2,A5,1,D4,0  H,2,B7,1,A6,6,D5,0  H,2,B8,1,A7,6,D6,0  H,1,B9,6,A8,5,D7,0  H,4,B10,3,A9,2,D8,0  H,4,B11,3,A10,2,D9,0  H,5,B12,4,A11,3,D10,0  H,5,B13,4,A12,3,D11,0  H,6,B14,5,A13,4,D12,0  H,6,B15,5,A14,4,D13,0  H,3,B16,2,A15,1,D14,0  N,1,B17,6,A16,5,D15,0  C,18,B18,1,A17,6,D16,0  O,19,B19,18,A18,1,D17,0 HF/6-31G(3d,3p) B3P86/6-31G(3d,3p)  B1=1.86944444  B2=1.54334847  B3=1.53457876  B4=1.53457876  B5=1.54334847  B6=1.08634311  B7=1.0895092  B8=1.08690846  B9=1.47600173  B10=1.08958088  B11=1.08668834  B12=1.08634311  B13=1.08933363  B14=1.0895092  B15=1.08690846  B16=1.08933363  B17=1.72029361  B18=1.17755754  B19=1.14928034  A1=110.4024625  A2=113.81938162  A3=114.55696641  A4=113.81938162  A5=109.36990163  A6=108.38936344  A7=111.59666236  A8=110.92439951  A9=109.26719625  A10=108.58890426  A11=108.9568863  A12=108.86584011  A13=109.51600538  A14=110.43783525  A15=109.56448839  A16=111.05775768  A17=165.04149602  A18=178.57896104  D1=-54.86511095  D2=64.52991435  D3=-64.52991435  D4=-176.97940265  D5=-75.36425549  D6=167.81224238  D7=75.54700904  D8=-58.42878225  D9=-173.90665073  D10=173.12811732  D11=57.99577804  D12=-64.40543773  D13=178.76143362  D14=67.27589127  D15=-164.95367037  D16=-121.51852772  D17=180.  B1=1.86394822  B2=1.53958587  B3=1.5308102  B4=1.5308102  B5=1.53958587  B6=1.09535926  B7=1.0974561  B8=1.09461288  B9=1.4835514  B10=1.09844558  B11=1.09509598  B12=1.09535926  B13=1.09798577  B14=1.0974561  B15=1.09461288  B16=1.09798577  B17=1.71839749  B18=1.19532078  B19=1.17209178  A1=109.95827192  A2=113.69517155  A3=114.29109571  A4=113.69517155  A5=109.49032953  A6=108.37675076  A7=111.58912711  A8=110.78597807  A9=109.25843253  A10=108.81120351  A11=109.21033143  A12=108.74618158  A13=109.66620165  A14=110.85210281  A15=109.64258894  A16=111.23921289  A17=169.43479463  A18=178.72765449  D1=-55.43328653  D2=65.12714915  D3=-65.12714915  D4=-177.87897461  D5=-74.61449989  D6=168.68189559  D7=74.71673311  D8=-57.62479285  D9=-173.03767369  D10=172.27295056  D11=57.32586379  D12=-63.64262428  D13=179.29699703  D14=66.52427221  D15=-166.00615156  D16=-121.32948509  D17=180.
	Table 3. 1-Isocyanato-1-silacyclohexane, eq.  Rotational constants (MHz).  Calculation (1) HF/6-31G(3d,3p) and (2) B3P86/6-31G(3d,3p) ropt structures. Calc (1) Calc (2)   Expt [1] A   3408.   3389. 3440.37(26) B     688.     685.   690.1025(18) C     608.     607.   608.9931(18)
	[1] N.A.Seifert, S.Lobsiger, B.H.Pate, G.A.Guirgis, J.S.Overby, and J.R.Durig, Abstract RC12, 68th International Symposium on Molecular Spectroscopy, 2013.
	Methyldifluoroisocyanate Silane			CH3CH2N=C=O		Acetylisocyanate		HNCO
	Difluoroisocyanato Silane			Vinylisocyanate		tert-Butylisocyanate		ClNCO
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	Molecules/Nitrogen
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