CH2=CHI
	Iodine
	Nuclear Quadrupole Coupling Constants
		in Vinyl Iodide
	Calculation of the iodine nqcc's in vinyl iodide was made here on the substitution structure of Hayashi et al. [1] and on the semi-experimental equilibrium structure of Demaison [2].  These are compared with the experimental nqcc's [1] in Tables 1-7.  Molecular structure parameters are compared in Table 8.
	In Tables 1-7, 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.
	RMS is the root mean square difference between calculated and experimental diagonal nqcc's (percentage of average experimental nqcc).  RSD is the residual standard deviation of calibration of the B1LYP/6-311G(df,p) model for calculation of the nqcc's, which may be taken as an estimate of the uncertainty in the calculated nqcc's.
	Table 1.  127I nqcc's in CH2=CHI (MHz).  Calculation ws made on the rs [1] and rese [2] molecular structures.     Calc [1] Calc [2] Expt. [1]     Xaa - 1633.6 - 1629.6 - 1654.62(23) Xbb   773.3   773.0   769.32 * Xcc   860.3   856.6   885.30(17) |Xab|   756.6   749.6   755.32(392)   RMS 19.0 (1.72 %) 22.1 (2.00 %) RSD 15.2 (1.23 %) 15.2 (1.23 %)   Xxx   991.3   987.7   985.42(207) Xyy   860.3   856.6   885.30(17) Xzz - 1851.7 - 1844.3 - 1870.71(207) ETA - 0.0708 - 0.0711 - 0.0535(11) Øz,a 16.08 15.98 15.97 Øa,CI 15.52 15.47 15.52 Øz,CI   0.55   0.51   0.45
	* Calculated here from the zero trace condition and the experimental Xaa and Xcc = Xyy.  This comment applies also to the following Tables.
	Table 2.  127I nqcc's in 13CH2=CHI (MHz).  Calculation ws made on the rs [1] and rese [2] molecular structures.     Calc. [1] Calc. [2] Expt. [1]     Xaa - 1624.7 - 1620.8 - 1645.75(23) Xbb   764.4   764.3   760.47 Xcc   860.3   856.6   885.28(19) |Xab|   770.5   763.5   765.09(425)   RMS 19.0 (1.73 %) 22.1 (2.01 %) RSD 15.2 (1.23 %) 15.2 (1.23 %)
	Table 3.  127I nqcc's in CH2=13CHI (MHz).  Calculation ws made on the rs [1] and rese [2] molecular structures.     Calc. [1] Calc. [2] Expt. [1]     Xaa - 1642.1 - 1638.0 - 1663.48(21) Xbb   781.8   781.4   778.07 Xcc   860.3   856.6   885.41(17) |Xab|   742.9   736.0   744.56(200)   RMS 19.2 (1.73 %) 22.3 (2.01 %) RSD 15.2 (1.23 %) 15.2 (1.23 %)
	Table 4.  127I nqcc's in CHcDtCHI (MHz).  Calculation ws made on the rs [1] and rese [2] molecular structures.     Calc. [1] Calc. [2] Expt. [1]     Xaa - 1633.6 - 1629.9 - 1655.07(24) Xbb   773.3   773.4   769.64 Xcc   860.3   856.6   885.43(20) |Xab|   756.5   746.8   755.21(351)   RMS 19.2 (1.74 %) 22.2 (2.01 %) RSD 15.2 (1.23 %) 15.2 (1.23 %)
	Table 5.  127I nqcc's in CDcHtCHI (MHz).  Calculation ws made on the rs [1] and rese [2] molecular structures.     Calc. [1] Calc. [2] Expt. [1]     Xaa - 1598.3 - 1594.6 - 1618.96(31) Xbb   738.0   738.0   733.58 Xcc   860.3   856.6   885.38(24) |Xab|   810.0   803.0   809.18(116)   RMS 18.9 (1.75 %) 21.9 (2.03 %) RSD 15.2 (1.23 %) 15.2 (1.23 %)
	Table 6.  127I nqcc's in CH2=CDI (MHz).  Calculation ws made on the rs [1] and rese [2] molecular structures.     Calc. [1] Calc. [2] Expt. [1]     Xaa - 1661.3 - 1657.0 - 1682.63(25) Xbb   801.0   800.4   798.31 Xcc   860.3   856.6   884.32(20) |Xab|   710.5   703.8   710.17(291)   RMS 18.6 (1.66 %) 21.8 (1.95 %) RSD 15.2 (1.23 %) 15.2 (1.23 %)
	Table 7.  127I nqcc's in CD2CHI (MHz).  Calculation ws made on the rs [1] and rese [2] molecular structures.     Calc. [1] Calc. [2] Expt. [1]     Xaa - 1601.5 - 1598.0 - 1622.78(24) Xbb   741.2   741.5   736.74 Xcc   860.3   856.6   886.04(18) |Xab|   805.4   798.0   803.91(152)   RMS 19.4 (1.80 %) 22.4 (2.07 %) RSD 15.2 (1.23 %) 15.2 (1.23 %)
	Table 8.  Vinyl Iodide.  Molecular structure parameters, rs [1] (Å and degrees).    rs [1] rese [2] Point Group Symmetry Cs CI 2.084(1) 2.0830(1) CH 1.080(1) 1.0787(3) C=C 1.332(1) 1.3276(2) CHc 1.089(1) 1.0799(5) CHt 1.080(1) 1.0823(15) CCI 122o58'(4') 122.97(1) CCH 123o10'(9') 123.54(2) CCHc 121o30'(13') 122.30(1) CCHt 119o49'(11') 119.36(22)
	[1] M.Hayashi, C.Ikeda, and T.Inagusa, J.Mol.Spectrosc. 139,299(1990).
	[2] J.Demaison, J.Mol.Spectrosc. 239,201(2006).
	D.T.Cramb, M.C.L.Gerry,  and W.Lewis-Bevan, J.Chem.Phys. 88,3497(1988): Xaa = -1655.17(19), Xbb - Xcc = -116.31(24), and Xab = -755.72(23) MHz.
	M.J.Moloney, J.Chem.Phys. 50,1981(1969): Xaa = -1654.3(1), Xbb = 768.8(1),   and Xab = -710(25) MHz.
	H.W.Morgan and J.H.Goldstein, J.Chem.Phys. 22,1427(1954):  Xaa = -1656, Xbb = 770,   and Xab = -765 MHz.
	CH2=CHCl		CH2=CHBr		CH2=CHCN
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	Molecules/Iodine
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						Last Modified 10 Dec 2008