CH3CH2N=C=S
		Nitrogen
	Nuclear Quadrupole Coupling Constants
		in Methylisothiocyanate
	Calculation was made of the 14N nqcc tensor in ethylisothiocyanate 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 et al. [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 CH3CH2N=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 1.939 1.998 1.873(18) Xbb - 1.178 - 1.241 - 1.264(26) Xcc - 0.761 - 0.757 - 0.609(26) |Xab| 0.126 0.150   RMS 0.108 (8.6 %) 0.113 (9.0 %) RSD 0.030 (1.3 %) 0.030 (1.3 %)   Xxx - 1.183 - 1.248 Xyy - 0.761 - 0.757 Xzz 1.944 2.005 ETA - 0.217 - 0.245 Øz,a   2.31   2.66 Øa,N=C 21.38 22.94 Øz,N=C 19.07 20.28
	Table 2.  CH3CH2N=C=S.  B3LYP/6-311+G(3df,3pd) and MP2/6-311+G(3df,3pd) optimized structure parameters (Å and degrees).    C  C,1,B1  N,2,B2,1,A1  C,3,B3,2,A2,1,D1,0  S,4,B4,3,A3,1,D2,0  H,1,B5,2,A4,3,D3,0  H,1,B6,2,A5,3,D4,0  H,1,B7,2,A6,3,D5,0  H,2,B8,1,A7,3,D6,0  H,2,B9,1,A8,3,D7,0    B3LYP    MP2  B1=1.52628014  B2=1.43060538  B3=1.18335138  B4=1.58475565  B5=1.09015337  B6=1.08908937  B7=1.08908937  B8=1.09151973  B9=1.09151973  A1=112.79925174  A2=152.52348924  A3=176.32150916  A4=109.55985779  A5=110.85456412  A6=110.85456412  A7=110.57390671  A8=110.57390671  D1=0.  D2=180.  D3=180.  D4=-60.29943195  D5=60.29943195  D6=120.98677108  D7=-120.98677108  B1=1.52014181  B2=1.43178128  B3=1.19865319  B4=1.57870605  B5=1.08866676  B6=1.08766744  B7=1.08766744  B8=1.08955467  B9=1.08955467  A1=111.3582747  A2=148.18174951  A3=175.48503895  A4=109.84903716  A5=110.38084301  A6=110.38084301  A7=110.98952562  A8=110.98952562  D1=0.  D2=180.  D3=180.  D4=-60.04508911  D5=60.04508911  D6=120.28421843  D7=-120.28421843
	Table 3.  CH3CH2N=C=S.  Rotational Constants (MHz) and Dipole Moments (D). B3LYP  MP2 Expt [1,2] A  15181. 14347. 14188.5(54)  [1] B    1711.   1773.   1779.274(6) C    1567.   1609.   1612.130(6) |µa|   3.82   3.54 3.33(3)  [2] |µb|   0.006   0.15 0.07(2) |µc|   0 (symm)   0 (symm)
	[1] W.Kasten, H.Dreizler, and R.Schwarz, Z.Naturforsch. 38a,585(1983).
	[2] T.Sakaizumi, O.Ohashi, I.Yamaguchi, Bull.Chem.Soc.Jpn. 49(4).948(1976).
	HNCS		CH3NCS		(CH3)3CNCS		Phenyl-NCS
	Table of Contents
	Molecules/Nitrogen
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						Last Modified 9 Jan 2016