c-HSSSH
	Sulfur
	Nuclear Quadrupole Coupling Constants
	in cis-Hydrogen Trisulfide
	Calculation of the 33S nqcc's in cis-hydrogen trisulfide was made on the repsilon,I structure of Liedtke et al. [1].  The calculated nqcc's are shown in Tables 1 and 2.  Structure parameters are given in Table 3.
	In Tables 1 and 2, 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 are the residual standard deviations of calibration of the B3LYP/6-311G(3df,3p) and B3LYP/TZV+(3df,3p) models for calculation of the nqcc's.
	Table 1.  33S nqcc's in c-H32S33S32SH (MHz).  Calculation was made on the repsilon,I structure of Liedtke et al. [1].     Calc. [a] B3LYP/6-311G(3df,3p) Model. Calc. [b] B3LYP/TZV+(3df,3p) Model.   Calc. [a] Calc. [b] Expt.     Xaa - 40.53 - 40.49 Xbb - 14.16 - 14.31 Xcc 54.69 54.81 |Xbc|   1.24   1.30   RSD 0.39 (1.7 %) 0.35 (1.5 %)   Xxx - 14.18 - 14.34 Xyy - 40.53 - 40.49 Xzz 54.72 54.83 ETA 0.481 0.477 Øx,b 1.03 1.08 Øb,bi 2.56 2.56 Øx,bi* 1.53 1.48 Øz,n** 1.53 1.48
	* Angle between the x-axis and the bisector of the SSS angle.  ** Angle between the z-axis and the normal to the SSS plane.
	Table 2.  33S nqcc's in c-H33S32S32SH (MHz).  Calculation was made on the repsilon,I structure of Liedtke et al. [1].     Calc. [a] B3LYP/6-311G(3df,3p) Model. Calc. [b] B3LYP/TZV+(3df,3p) Model.   Calc. [a] Calc. [b] Expt.     Xaa - 6.85 - 6.92 Xbb 19.00 18.92 Xcc - 12.15 - 12.00 Xab* 34.90 35.03 Xac* - 8.46 - 8.42 Xbc*   8.22   8.17   RSD 0.39 (1.7 %) 0.35 (1.5 %)   Xxx - 6.68 - 6.65 Xyy - 36.68 - 36.76 Xzz 43.36 43.40 ETA 0.692 0.694 Øz,n**   1.95   1.91 Øx,bi** 14.51 14.83
	* Algebraic signs of the off-diagonal nqcc's correspond to the atomic coordinate given in Table 4.
	** The z-principal axis makes an angle of Øz,n with the normal (n) to the H33SS plane.  The x-axis makes an angle of Øx,bi with the (internal) bisector (bi) of the H33SS angle, and tilts toward H.
	Table 3.  Hydrogen Trisulfide.  Molecular structure parameters, repsilon,I [1] (Å and degrees).   HS 1.3435(14) SS 2.0530(1) HSS 97.37(15) SSS 106.919(3) HSSS 90.82(16)
	Table 4.  c-H33S32S32SH.  Atomic coordinates.   a (Å) b (Å) c (Å)    H 1.6345 - 0.3846 - 0.0439 33S - 0.0202 0.8294 0.0097 32S - 1.6644 - 0.3988 - 0.0453 32S 1.7844 - 0.5304 1.2832    H - 1.8141 - 0.5458 1.2818
	trans-Hydrogen Trisulfide
	1,2-Dithiin		Dimethyl Disulfide			Disulfane
	[1] M.Liedtke, K.M.T.Yamada, G.Winnewisser, and J.Hahn, J.Mol.Struct. 413-414,265(1997)
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						Last Modified 12 May 2006