CH3NH2
		Nitrogen
	Nuclear Quadrupole Coupling Constants
	in Methylamine
	Calculation of the nitrogen nqcc's in methylamine was made here on a ropt molecular structure derived by all electron CCSD(T)/cc-pVQZ optimization [1].  These are compared with the experimental nqcc's [2,3] in Table 1.  Structure parameters are given in Table 2.
	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.  Ø (degrees) is the angle between its subscripted parameters.  ETA = (Xxx - Xyy)/Xzz.
	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 nitrogen nqcc's.
	Table 1.  14N nqcc's in Methylamine (MHz).  Calculation was made on the ropt structure [1].     Calc. Expt. [2] Expt. [3]     Xaa 2.475 2.4136(12) 2.4136(27) Xbb - Xcc 6.200 6.0646(24) 6.3746(81) Xbb 1.862 1.8255 1.9805 Xcc - 4.337 - 4.2391 - 4.3941 |Xac| 1.794   RMS 0.070 (2.4 %) 0.084 (2.8 %) RSD 0.030 (1.3 %) 0.030 (1.3 %)   Xxx 2.919 Xyy 1.862 Xzz - 4.781 ETA - 0.221 Øz,a 76.11 Øa,NC   3.29 Øz,NC 72.82
	Table 2. Methylamine.  Molecular structure parameters, ropt = all electron  CCSD(T)/cc-pVQZ optimization [1]  (Å and degrees).  Z-Matrix.   Point Group: Cs   ropt NH 1.0096 CN 1.4609 CHa 1.0873 CHs 1.0932 HNH 106.08 HNC 109.95 NCHa 109.14 NCHs 114.95 HaCHa 107.21 HaCHs 108.06
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	M.Kreglewski, D.Stryjewski, and H.Dreizler, J.Mol.Spectrosc. 139,182(1990): CD3ND2
	M.Kreglewski, J.Mol.Spectrosc. 133,10(1989).
	T.Iijima, Bull.Chem.Soc.Jpn. 59,853(1986).
	K.Takagi and T.Kohma, J.Phys.Soc. Japan 30,1145(1971).
	D.R.Lide, Jr. J.Chem.Phys. 27,343(1957).
	Formamide		Cyanamide		Acetamide		Urea
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	Molecules/Nitrogen
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