CH3N(1)N(2)N(3)
	Nitrogen
	Nuclear Quadrupole Coupling Constants
		in Methyl Azide
	Table 1.  Nitrogen nqcc's in CH314N14N15N (MHz).  Calculation was made on the rs/ro structure of Heineking and Gerry [1].     Calc. Expt. [1]     14N(1) Xaa 4.599 4.744(4) Xbb - 1.402 - 1.354(2) Xcc - 3.197 - 3.390 |Xab| 0.698   RMS 0.142 (4.5 %) RSD 0.030 (1.3 %)   14N(2) Xaa - 0.918 - 0.950(5) Xbb 0.666 0.768(3) Xcc 0.252 0.182 |Xab| 0.122   RMS 0.074 (12 %) RSD 0.030 (1.3 %)
	Table 2.  Nitrogen nqcc's in CH315N14N14N (MHz).  Calculation was made on the rs/ro structure of Heineking and Gerry [1].     Calc. Expt. [1]     14N(2) Xaa - 0.918 - 0.950(5) Xbb 0.666 0.769(3) Xcc 0.252 0.181 |Xab| 0.119   RMS 0.074 (12 %) RSD 0.030 (1.3 %)   14N(3) Xaa - 0.461 - 0.585(8) Xbb 2.333 2.259(4) Xcc - 1.872 - 1.674 |Xab| 1.222   RMS 0.141 (9.4 %) RSD 0.030 (1.3 %)
	Table 3. Molecular structure parameters, rs/ro [1] (Å and degrees).  H' lies in symmetry plane of the molecule.   CN(1) 1.483 N(1)N(2) 1.231 N(2)N(3) 1.137 CH 1.079 CNN 113.85 NNN 173.1 NCH' 109 NCH 112
	[1] N.Heineking and M.C.L.Gerry, Z.Naturforsch. 44a,669(1989).
	Related ...
	D.P.Chong, Chem.Phys.Lett. 175,525(1990).
	HNNN
	Table of Contents
	Molecules/Nitrogen
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						Last Modified 20 May 2003