HSOH
	Sulfur
	Nuclear Quadrupole Coupling Constants
		in Oxadisulfane
	Sulfur nqcc's in H33SOH were calculated on an empirical equilibrium structure, reemp,  derived by Baum, et al. [1].  These are given in Table 1.  Structure parameters are given in Table 2, atomic coordinates 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.  Ø (degrees) is the angle between its subscripted parameters. ETA = (Xxx - Xyy)/Xzz.
	RMS is the root mean square difference between calculated and experimental nqcc's (percentage of average experimental nqcc).  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 H33SOH (MHz).  Calculation was made on the structure of Baum et al. [1].     Calc. [a] B3LYP/6-311G(3df,3p) Model. Calc. [b] B3LYP/TZV+(3df,3p) Model.   Calc. [a] Calc. [b] Expt.     Xaa - 52.70 - 53.89 Xbb - 7.12 - 6.58 Xcc 59.83 60.47 Xab* 12.53 12.32 Xac*   2.20   2.81 Xbc*   0.27   0.33   RSD 0.39 (1.7 %) 0.35 (1.5 %)   Xxx - 3.91 - 3.58 Xyy - 55.96 - 5697 Xzz 59.88 60.55 ETA 0.869 0.882 Øz,n** 1.21 0.90
	* Algebraic signs of the off-diagonal nqcc's, all positive, correspond to the atomic coordinate given in Table 3.
	** The z-principal axis makes an angle of Øz,n with the normal (n) to the H33SO plane.
	Table 2.  Oxadisulfane.  Molecular structure parameters, reemp [1] (Å and degrees).   HS 1.6616(1) SO 1.3420(2) OH 0.9606(3) OSH   98.57(5) SOH 107.19(3) HSOH   90.41(11)
	Table 3.  H33SOH.  Atomic coordinates.   a (Å) b (Å) c (Å)    H - 0.7988 1.2751 - 0.0030 33S - 0.5549 - 0.0446 0.0051    O 1.1044 0.0099 - 0.0633    H 1.4255 0.0252 0.8419
	Disulfane		Dimethyl Disulfide
	[1] O.Baum, S.Esser, N.Gierse, S.Brünken, F.Lewen, J.Hahn, J.Gauss, S.Schlemmer, and T.Giesen, J.Mol.Struct. 795,256(2006).
	Table of Contents
	Molecules/Sulfur
						HSOH.html
						Last Modified 20 Nov 2008