SiH3NC
	Nitrogen
	Nuclear Quadrupole Coupling Constants
		in Silyl Isocyanide
	Calculation of the nitrogen eQq in silyl isocyanide was made on molecular structures given by HF/6-31G(3d,3p) and HF/6-311G(3d,3p).  These are compared in Table 1 with the experimental eQq of Lee et al. [1].  Structure parameters in Z-matrix format are given in Table 2, rotational constants in Table 3.
	Table 1. 14N eQq in SiH3NC (MHz).  Calculation was made on (1) HF/6-31G(3d,3p) and (2) HF/6-311G(3d,3p) optimized structures.     Calc (1) Calc (2) Expt. [1]     eQq - 0.848 - 0.857 - 0.8765(26)
	Table 2.  SiH3NC structure parameters (Å and degrees).
				H  Si,1,R2  N,2,R3,1,A  H,2,R2,3,A,1,D,0  H,2,R2,3,A,1,-D,0  C,3,R5,2,180.,1,0.,0
			HF/6-31G(3d.3p)		HF/6-311G(3d.3p)
			R2=1.46558566  R3=1.73471633  R5=1.15765673  A=107.88002474  D=120.		R2=1.4654139  R3=1.73788126  R5=1.15356117  A=107.90750084  D=120.
	Table 3.  SiH3NC.  Rotational Constants (MHz). HF/6-31G(3d,3p) HF/6-311G(3d,3p)      Expt [1] B         5756.         5754. 5693.73300(43)
	[1] K.L.K.Lee, Z.C.A.Gottlieb, and M.C.McCarthy, ApJ. 860,63(2018).
	SiH3CN		SiHF2NCO		CH3SiF2NCO		CH3-SiHF-NCO
	Table of Contents
	Molecules/Nitrogen
						SiH3NC.html
						Last Modified 17 July 2018