t-HSSSH
	Sulfur
	Nuclear Quadrupole Coupling Constants
	in trans-Hydrogen Trisulfide
	Calculation of the 33S nqcc's in trans-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 t-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 - 40.66 - 40.62 Xbb - 14.21 - 14.36 Xcc 54.87 54.98 |Xac|   1.39   1.40   RSD 0.39 (1.7 %) 0.35 (1.5 %)   Xxx - 14.21 - 14.36 Xyy - 40.68 - 40.64 Xzz 54.89 55.00 ETA 0.482 0.478 Øx,b* 0 0 Øz,n** 0.69 0.68
	* The b and x axes coincide with the C2 symmetry axis, which in turn coincides with the bisector of the SSS angle.   ** Angle between the z-axis and the normal (n) to the SSS plane.
	Table 2.  33S nqcc's in t-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 - 6.95 - 7.02 Xbb 18.99 18.92 Xcc - 12.04 - 11.90 Xab* 34.82 34.96 Xac*   8.42   8.36 Xbc* - 8.33 - 8.28   RSD 0.39 (1.7 %) 0.35 (1.5 %)   Xxx - 6.58 - 6.56 Xyy - 36.68 - 36.76 Xzz 43.26 43.31 ETA 0.696 0.697 Øz,n**   2.00   1.96 Øx,bi** 14.96 15.29
	* 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 (assumed) SS 2.0539(4) HSS 97.2(7) SSS 107.02(2) HSSS 87.7(4)
	Table 4.  t-H33S32S32SH.  Atomic coordinates.   a (Å) b (Å) c (Å)    H 1.6357 - 0.3848 0.0426 33S - 0.0202 0.8295 0.0000 32S - 1.6657 - 0.3989 - 0.0439 32S 1.7747 - 0.5266 - 1.2862    H - 1.8035 - 0.5434 1.2847
	cis-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