HSCN
		Nitrogen and Deuterium
	Nuclear Quadrupole Coupling Constants
	in Thiocyanic Acid
	Nitrogen and deuterium nqcc's were determined in thiocyanic acid by Brünken et al. [2].  A B3LYP/aug-cc-pVTZ optimized molecular structre and a partial ro structure were reported by Yu et al.  [1].  An estimated ro structure was derived by Durig et al. [3].
	Calculation of the nqcc's was made here on these several molecular structures.  Calculated nqcc's are compared with the experimental values [1] in Tables 1 - 4.  Structure parameters are compared in Table 5, rotational constants in Table 6.
	In Tables 1 - 4, subscripts a,b,c refer to the principal axes of the inertia tensor; 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 the average of the magnitudes of the experimental nqcc's).  RSD is the calibration residual standard deviation of the model for calculation of nqcc's.
	Table 1.  14N nqcc's in HSCN and DSCN (MHz).  Calculation was made on the (1) B3LYP/aug-cc-pVTZ and (2) partial ro structures [1].     HSCN Calc. (1) Calc. (2) Expt. [2]     Xaa - 4.105 - 4.003 - 4.0477(15) Xbb 2.963 2.949 2.8271(18) Xcc 1.142 1.053 1.2206 * |Xab| 0.063 0.054   RMS 0.096 (3.6 %) 0.122 (4.5 %) RSD 0.030 (1.3 %) 0.030 (1.3 %)   DSCN Calc. (1) Calc. (2) Expt. [2]   Xaa - 4.105 - 3.999 - 4.0530(11) Xbb 2.963 2.945 2.8292(18) Xcc 1.142 1.053 1.2238 * |Xab| 0.063 0.176   RMS 0.095 (3.5 %) 0.123 (4.6 %) RSD 0.030 (1.3 %) 0.030 (1.3 %)
	* Derived here from zero trace condition.
	Table 2.  D nqcc's in DSCN (kHz).  Calculation was made on the (1) B3LYP/aug-cc-pVTZ and (2) partial ro structures [1].     Calc. (1) Calc. (2) Expt. [2]     Xaa - 51.2 - 53.8   - 82.1(32) Xbb 134.0 138.2 144.5(26) Xcc - 82.8 - 84.3 - 62.4 * |Xab|   33.0   29.2   RMS 22.2 (23 %) 21.0 (22 %) RSD   1.1 (0.9 %)   1.1 (0.9 %)
	* Derived here from zero trace condition.
	Table 3.   Nitrogen nqcc's in HSCN (MHz).  Calculation was made on the est. ro structure [3].     Calc. Expt. [2]     14N Xaa - 4.080 - 4.0477(15) Xbb 2.941 2.8271(18) Xcc 1.140 1.2206 * |Xab| 0.058   RMS 0.083 (3.1 %) RSD 0.030 (1.3 %)   Xxx 2.941   Xyy 1.140 Xzz - 4.081 ETA - 0.441 Øz,a 0.48 Øa,CN 1.59 Øz,CN 1.11
	* Derived here from zero trace condition.
	Table 4.   Nitrogen (MHz) and deuterium (kHz) nqcc's in DSCN.  Calculation was made on the est. ro structure [3].     Calc. Expt. [2]     14N Xaa - 4.080 - 4.0530(11) Xbb 2.940 2.8292(18) Xcc 1.140 1.2238 * |Xab| 0.066     RMS 0.082 (3.0 %) RSD 0.030 (1.3 %)      2H Xaa - 50.9 - 82.1(32) Xbb 133.0 144.5(26) Xcc - 82.1 - 62.4 * |Xab|   31.6   RMS 22.3 (23 %) RSD   1.1 (0.9 %)   Xxx - 56.2   Xyy - 82.1 Xzz 138.3 ETA 0.187 Øz,a 99.49 Øa,SH 98.13 Øz,SH   1.36
	* Derived here from zero trace condition.
	Table 5.  HSCN.  Molecular structure parameters (Å and degrees).   B3LYP [1]  ro [1]  ro [3]   HS 1.349 1.345(7) 1.351 SC 1.699 1.693(38) 1.703 CN 1.154 1.163(51) 1.156 HSC   95.1   95.2(11)   94.7 SCN 176.1 180.0 (ass.) 176.0
	Table 6.  HSCN.  Rotational Constants (MHz).  Normal Species.     B3LYP [1]    ro [3]    Expt. [2] A  287 998.7 286 301.6 289 737(64) B      5 795.28     5 774.8     5 794.71368(20) C      5 680.96     5 660.6     5 674.93940(20)
	[1] Z.Yu, S.Brünken, M.C.McCarthy, and P.Thaddeus, The 19th International Conference on High Resolution Molecular Spectroscopy, 2006, Prague, Czech Republic.  Poster Session, H29.
	[2] S.Brünken,Z.Yu, C.A.Gottlieb, M.C.McCarthy, and P.Thaddeus, ApJ 706,1588(2009).
	[3] J.R.Durig, C.Zheng, and H.Deeb, J.Mol.Struct. 784,78(2006).
	HNCS		HNSO		HNCO		CH3SCN
	Table of Contents
	Molecules/Nitrogen
	Molecules/Deuterium
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						Last Modified 12 Sept 2006