CH3N=C=S
		Nitrogen
	Nuclear Quadrupole Coupling Constants
		in Methylisothiocyanate
	Calculation was made of the 14N nqcc tensor in methylisothiocyanate on ropt structures given by B3LYP/6-311+G(3df,3pd) and MP2/6-311+G(3df,3pd) optimization.
	In Table 1, these calculated nqcc's are compared with the experimental values of Kasten and Dreizler [1].  Subscripts a,b,c refer to the principal axes of the inertia tensor.  Subscripts x,y,z refer 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.  RSD is the residual standard deviation of calibration of the B3PW91/6-311+G(df,pd) model for calculation of the efg's/nqcc's.
	Structure parameters are given in Z-matrix format in Table 2, rotational constants and dipole moments in Table 3.
	Table 1.  14N nqcc's in CH3N=C=S (MHz).  Calculation was made on ropt molecular structures given by B3LYP/6-311+G(3df,3pd) and MP2/6-311+G(3df,3pd) optimization.     Calc. B3LYP Calc. MP2 Expt. [1]     Xaa 1.959 2.019 1.8662(66) Xbb - 1.061 - 1.097 - 1.112(18) Xcc - 0.898 - 0.922 - 0.754(18) |Xab| 0.599 0.589   RMS 0.103 (8.3 %) 0.131 (10.6 %) RSD 0.030 (1.3 %) 0.030 (1.3 %)   Xxx - 1.175 - 1.205 Xyy - 0.898 - 0.922 Xzz 2.073 2.127 ETA - 0.134 - 0.133 Øz,a 10.81 10.35 Øa,N=C   9.00 10.05 Øz,N=C 19.81 20.40
	Table 2.  CH3N=C=S.  Structure parameters, B3LYP/6-311+G(3df,3pd) and MP2/6-311+G(3df,3pd) (Å and degrees).    H  C,1,B1  N,2,B2,1,A1  C,3,B3,2,A2,1,D1,0  S,4,B4,3,A3,2,D2,0  H,2,B5,3,A4,4,D3,0  H,2,B6,3,A5,4,D4,0    B3LYP    MP2  B1=1.08805021  B2=1.42311074  B3=1.1830795  B4=1.5833733  B5=1.09095488  B6=1.09095488  A1=109.85356086  A2=152.52543598  A3=176.34332467  A4=110.32469195  A5=110.32469195  D1=180.  D2=180.  D3=-60.21316583  D4=60.21316583  B1=1.08558446  B2=1.42591943  B3=1.19696411  B4=1.578315  B5=1.08831915  B6=1.08831915  A1=109.46333616  A2=149.85519802  A3=175.45008181  A4=109.92837744  A5=109.92837744  D1=180.  D2=180.  D3=-60.19039817  D4=60.19039817
	Table 3.  CH3N=C=S.  Rotational Constants (MHz) and Dipole Moments (D). B3LYP MP2 Expt [1] A 103030 97325 81070.0 B     2513   2519   2537.01 C     2491   2494   2498.69 |µa|   3.56   3.35 3.453(3) |µb|   0.58   0.65 |µc|   0 (symm)   0 (symm)
	[1] W.Kasten and H.Dreizler, Z.Naturforsch. 41A,637(1986).
	R.G.Lett and W.H.Flygare, J.Chem.Phys. 47,4730(1967): Xaa = 1.90(3) MHz
	HNCS		CH3CH2NCS		(CH3)3CNCS		Phenyl-NCS
	Table of Contents
	Molecules/Nitrogen
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						Last Modified 28 Feb 2014