CF2NF
	Nitrogen
	Nuclear Quadrupole Coupling Constants
		in Perfluoromethanimine
	RMS is the root mean square difference between calculated and experimental nqcc's (percentage of average experimental nqcc).  RSD is the residual stand deviation of calibration of the B3PW91/6-311+G(df,pd) model for calculation of the nqcc's.
	Table 1.  Nitrogen nqcc's in CF2NF (MHz).  Calculation was made on the ralpha structure of Christen et al. [2].     Calc. Expt. [1]     14N Xaa 4.671 4.645(5) Xbb - 3.103 - 3.178(14) Xcc - 1.567 - 1.467(14) |Xab| 3.826   RMS 0.074 (2.4 %) RSD 0.030 (1.3 %)
	Table 2. Molecular structure parameters, ralpha [2] (Å and degrees).   NF 1.389 CN 1.274 CF 1.300 CN 107.9 NCFt 119.8 NCFc 127.2
	[1] D.Christen, J.Mol.Struct. 79,221(1982).
	[2] D.Christen, H.Oberhammer, R.M.Hammaker, S.-C.Chang, and D.D.DesMarteau, J.Am.Chem.Soc. 104,6186(1982).
	CH2NH		CF2NH		CF2NCl		CF2NBr
	Table of Contents
	Molecules/Nitrogen
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						Last Modified 23 May 2003