CH3SCN
		Nitrogen and Sulfur
	Nuclear Quadrupole Coupling Constants
		in Methyl Thiocyanate
	Table 1. Nitrogen nqcc's in CH332SCN (MHz).  Calculation was made on the substitution structure given below.     Calc. Expt. [1] Expt. [3]     14N Xaa - 3.062 - 3.20(9) - 3.13(5) Xbb 2.124 2.02(9) 2.19(5) Xcc 0.938 1.18(9) 0.94(5) |Xab| 2.266   RMS 0.17 (8.0 %) 0.055 (2.6 %) RSD 0.030 (1.3 %)
	Table 2. Nitrogen nqcc's in CH333SCN (MHz).  Calculation was made on the substitution structure given below.     Calc. Expt. [2]     14N Xaa - 3.080 - 3.227(4) Xbb 2.142 2.067(6) Xcc 0.938 1.160(7) |Xab| 2.245   RMS 0.160 (7.4 %) RSD 0.030 (1.3 %)
	Table 3.  33S nqcc's in CH333SCN (MHz).  Calculation was made on the substitution structure given below.     Calc [a] B3LYP/6-311G(3df,3p)   Calc [b] B3LYP/TZV+(3df,3p)   Calc. [a] Calc. [b] Expt. [2]     Xaa - 39.81 - 40.06 - 40.513(4) Xbb - 7.03 - 6.82 - 7.166(6) Xcc 46.84 46.88 47.679(7) |Xab|   4.96   4.75   RMS 0.64 (2.0 %) 0.57 (1.8 %) RSD 0.39 (1.7 %) 0.35 (1.5 %)
	Table 4.  Molecular structure parameters rs [4] (Å and degrees minutes). H* lies in CSCN plane. SC* 1.6842(30) C* is cyano carbon. C*N 1.1697(20) CS 1.8237(21) CH* 1.0725(15) CH 1.0855(43) CSC* 99 2'(5') H*CH 110 15'(14') HCH 111 17'(7') H*CS 105 25'(15') HCS 109 44'(8')
	Substitution Coordinates   a (Å)   b (Å)   c (Å) S - 0.5777(24) - 0.6289(20) 0.0 C* 0.9974(3) - 0.0326(170) 0.0 N 2.0922(1) 0.3791(5) 0.0 C - 1.4832(1) 0.9541(2) 0.0 H* - 2.5222(12) 0.6881(40) 0.0 H - 1.2393(25) 1.5160(18) ± 0.8961(38)
	The sensitivity of the calculated nqcc's to the large uncertainty in the b-coordinate of the cyano carbon is seen in the following Tables.  Calculation was made on the structure obtained with b(C*) = - 0.0326 + 0.0170 = - 0.0156 Å, in which case SC* = 1.6903 Å and C*N = 1.1638 Å.
	Table 5. Nitrogen nqcc's in CH332SCN (MHz).  Calculation was made on a structure given by the substitution coordinates above but with b(C*) = - 0.0156 Å.     Calc. Expt. [1] Expt. [3]     14N Xaa - 3.142 - 3.20(9) - 3.13(5) Xbb 2.130 2.02(9) 2.19(5) Xcc 1.012 1.18(9) 0.94(5) |Xab| 2.258   RMS 0.12 (5.7 %) 0.055 (2.6 %) RSD 0.030 (1.3 %)
	Table 6. Nitrogen nqcc's in CH333SCN (MHz).  Calculation was made on a structure given by the substitution coordinates above but with b(C*) = - 0.0156 Å.     Calc. Expt. [2]     14N Xaa - 3.160 - 3.227(4) Xbb 2.148 2.067(6) Xcc 1.012 1.160(7) |Xab| 2.237   RMS 0.105 (4.9 %) RSD 0.030 (1.3 %)
	Table 7.  33S nqcc's in CH333SCN (MHz).  Calculation was made on a structure given by the substitution coordinates above but with b(C*) = - 0.0156 Å.     Calc [a] B3LYP/6-311G(3df,3p)   Calc [b] B3LYP/TZV+(3df,3p)   Calc. [a] Calc. [b] Expt. [2]     Xaa - 40.18 - 40.42 - 40.513(4) Xbb - 7.18 - 6.98 - 7.166(6) Xcc 47.36 47.40 47.679(7) |Xab|   4.40   4.18   RMS 0.26 (0.83 %) 0.20 (0.62 %) RSD 0.39 (1.7 %) 0.35 (1.5 %)
	[1] H.Dreizler, Z.Naturforsch. 21a,2101-L(1966).
	[2] N.Hansen, H.Hartwig, U.Kretschmer, and H.Mäder, Ber.Bunsenges. Phys.Chem. 100,1182 (1996).
	[3] R.G.Lett and W.H.Flygare, J.Chem.Phys. 47,4730(1967).
	[4] H.Dreizler, H.D.Rudolph, and H.Schleser, Z.Naturforsch. 25a,1643(1970).
	S(CN)2
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	Molecules/Nitrogen
	Molecules/Sulfur
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						Last Modified 27 Sept 2005