(CH3)3C-N=C=S
		Nitrogen
	Nuclear Quadrupole Coupling Constants
		in  tert-Butyl isothiocyanate
	Calculation of the 14N nqcc tensor in tert-Butyl isothiocyanate was made here on an ropt molecular structure given by  B3LYP/6-311+G(3df,3pd) optimization.  Calculated nqcc's are given in Table 1.  Structure parameters are given in Table 2, rotational constants and electric dipole moments in Table 3.
	In Table 1, subscripts a,b,c refer to the principal axes of the inertia tensor; x,y,z to the principal axes of the nqcc tensor.  The nqcc x-axis is chosen coincident with the inertia b-axis, these are perpendicular to the molecular plane.  Ø (degrees) is the angle between its subscripted parameters.  ETA = (Xxx - Xyy)/Xzz.
	RSD is the calibration residual standard deviation of the B3PW91/6-311+G(df,pd) model for calculation of nitrogen efg's/nqcc's.
	Table 1.  14N nqcc's in tert-Butyl isothiocyanate (MHz).  Calculation was made on a molecular structure given by B3LYP/6-311+G(3df,3pd) optimization.     Calc. Expt.     14N Xaa 1.713 Xbb - 0.745 Xcc - 0.968 |Xac| 0.528 RSD 0.030 (1.3 %)   Xxx - 0.745 Xyy - 1.068 Xzz 1.813 ETA 0.178 Øz,a 10.74 Øa,C(2)N 18.03 Øz,C(2)N   7.29
	Table 2.  tert-Butyl isothiocyanate.  B3LYP/6-311+G(3df,3pd) optimized molecular structure parameters, ropt (Å and degrees).      C  C,1,B1  N,2,B2,1,A1  C,3,B3,2,A2,1,D1,0  S,4,B4,3,A3,2,D2,0  C,2,B5,1,A4,3,D3,0  C,2,B6,1,A5,3,D4,0  H,1,B7,2,A6,3,D5,0  H,1,B8,2,A7,3,D6,0  H,1,B9,2,A8,3,D7,0  H,6,B10,2,A9,1,D8,0  H,6,B11,2,A10,1,D9,0  H,6,B12,2,A11,1,D10,0  H,7,B13,2,A12,1,D11,0  H,7,B14,2,A13,1,D12,0  H,7,B15,2,A14,1,D13,0  B1=1.53299227  B2=1.4528543  B3=1.18477863  B4=1.58516287  B5=1.53561594  B6=1.53561594  B7=1.08966123  B8=1.08929568  B9=1.08929568  B10=1.09011095  B11=1.08916072  B12=1.0893955  B13=1.08916072  B14=1.09011095  B15=1.0893955  A1=108.00127685  A2=150.25901564  A3=176.27201849  A4=110.60587452  A5=110.60587452  A6=109.9816115 A7=110.68593863 A8=110.68593863 A9=109.81408885 A10=110.69268396 A11=110.7583498 A12=110.69268396 A13=109.81408885 A14=110.7583498 D1=180. D2=180. D3=-118.44290157 D4=118.44290157 D5=180. D6=60.07506522 D7=-60.07506522 D8=-60.92548534 D9=58.8518581 D10=179.25601291 D11=-58.8518581 D12=60.92548534 D13=-179.25601291
	Table 3.  tert-Butyl isothiocyanate.  Rotational Constants (MHz) and Dipole Moments (D). Calc = B3LYP/6-311+G(3df,3pd) optimized structure Calc Expt A 4540.9 B 1014.4 C 1013.2 |µa| 3.76 |µc| 0.48
	HNCS		tert-Butyl isocyanate
	Table of Contents
	Molecules/Nitrogen
						CH33CNCS.html
						Last Modified 27 Nov 2013