CH3-SiF2N=C=O
		Nitrogen
	Nuclear Quadrupole Coupling Constants
	in Methyldifluoroisocyanate Silane
	Nitrogen nuclear quadrupole coupling constants in CH3SiF2NCO were determined by Guirgis et al. [1].
	Calculation of the nqcc's was made here on molecular structures given by HF/6-31G(3d,3p) and HF/6-311G(3d,3p) optimization. These calculated nqcc's are compared with the experimental values in Table 1.  Structure parameters are given in Table 2, rotational constants in Table 3.
	In Table 1, subscripts a,b,c refer to the principal axes of the inertia tensor; subscripts x,y,z to the principal axes of the nqcc tensor.  ETA = (Xxx - Xyy)/Xzz.  Ø (degrees) is the angle between its subscript parameters.
	RMS is the root mean square difference between calculated and experimental diagonal nqcc's (percentage of the average of the magnitudes of the experimental nqcc's).  RSD is the calibration residual standard deviation of the B3PW91/6-311+G(df,pd) model for calculation of the efg's/nqcc's.
	Table 1.  14N nqcc's in CH3SiF2NCO (MHz).  Calculation was made on the (1) HF/6-31G(3d,3p) and (2) HF/6-311G(3d,3p) structures.     Calc (1) Calc (2) Expt [1]     Xaa 1.885 1.855 1.896(7) Xbb - 0.900 - 0.868 - 0.920(17) Xcc - 0.985 - 0.987 - 0.977(10) |Xab| 0.195 0.203   RMS 0.014 (1.1 %) 0.039 (3.0 %) RSD 0.030 (1.3 %) 0.030 (1.3 %)   Xxx - 0.913 - 0.883 Xyy - 0.985 - 0.987 Xzz 1.899 1.870 ETA 0.0379 0.0557 Øa,z   3.98   4.23 Øa,N=C 10.67 12.20 Øz,N=C   6.69   7.97
	Table 2.  CH3SiF2NCO.  Molecular structure parameters (Å and degrees): HF/6-31G(3d,3p) and HF/6-311G(3d,3p)    C  Si,1,B1  N,2,B2,1,A1  C,3,B3,2,A2,1,D1,0  O,4,B4,3,A3,2,D2,0  F,2,B5,3,A4,4,D3,0  F,2,B6,3,A5,4,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 HF/6-31G(3d,3p) HF/6-311G(3d,3p)  B1=1.83379219  B2=1.68421839  B3=1.1851452  B4=1.14146129  B5=1.57134125  B6=1.57134125  B7=1.08570327  B8=1.08576031  B9=1.08576031  A1=112.08545025  A2=156.94422095  A3=177.68233815  A4=108.36680033  A5=108.36680033  A6=110.74708713  A7=110.66011968  A8=110.66011968  D1=180.  D2=180.  D3=-57.31017771  D4=57.31017771  D5=180.  D6=59.93349503  D7=-59.93349503  B1=1.83308562  B2=1.68670505  B3=1.18339045  B4=1.13749735  B5=1.56968595  B6=1.56968595  B7=1.08334425  B8=1.08341591  B9=1.08341591  A1=111.84097826  A2=153.67292321  A3=177.45870116  A4=108.43130945  A5=108.43130945  A6=110.7989559  A7=110.39215803  A8=110.39215803  D1=180.  D2=180.  D3=-57.44748122  D4=57.44748122  D5=180.  D6=59.82666754  D7=-59.82666754
	Table 3.  CH3SiF2NCO.  Rotational Constants (MHz). HF/6-31G(3d,3p) HF/6-311G(3d,3p)   Expt [1] A       3837.5       3848.4 3827.347(7) B       1275.4       1286.6 1264.5067(14) C       1247.4       1259.4 1240.6182(11)
	[1] G.A.Guirgis, J.S.Overby, M.H.Palmer, R.A.Peebles, S.A.Peebles, L.F.Elmuti, D.A.Obenchain, B.H.Pate, and N.A.Seifert, J.Phys.Chem. A 116,7822(2012).
	HNCO		ClNCO		BrNCO		INCO
	CH3-CH2NCO		CH3SiHF-NCO		HF2SiNCO
	1-Isocyanato-1-silacyclohexane, eq.
	Table of Contents
	Molecules/Nitrogen
						CH3SiFNCO.html
						Last Modified 9 Dec 2016