CF2NH
	Nitrogen
	Nuclear Quadrupole Coupling Constants
		in Difluoromethanimine
	RMS is the root mean square difference between calculated and experimental nqcc's (percentage of average experimental nqcc).  RSD is the residual standard deviation of calibration of the B3PW91/6-311+G(df,pd) model for calculation of the nqcc's.
	Table 1. 14N nqcc's in CF2NH (MHz).  Calculation was made on the re structure of Groner and Warren [2].     Calc. Expt. [1] Expt. [3]     Xaa 1.188 0.968(5) 1.029(20) Xbb - 2.600 - 2.482(5) - 2.560(17) Xcc 1.411 1.514(3) 1.531(22) |Xab| 1.594   RMS 0.156 (9.1%) 0.117 (6.9%) RSD 0.030 (1.3%) 0.030 (1.3%)
	Table 2. 14N nqcc's in CF2NH (MHz).  Calculation was made on the best estimate re structure of Puzzarini and Gambi [4].     Calc. Expt. [1] Expt. [3]     Xaa 1.216 0.968(5) 1.029(20) Xbb - 2.620 - 2.482(5) - 2.560(17) Xcc 1.404 1.514(3) 1.531(22) |Xab| 1.555   RMS 0.176 (10.6%) 0.135 (7.9%) RSD 0.030 (1.3%) 0.030 (1.3%)
	Table 3. 14N nqcc's in CF2NH (MHz).  Calculation was made on the ro structure of Groner et al. [3].     Calc. Expt. [1] Expt. [3]     Xaa 1.034 0.968(5) 1.029(20) Xbb - 2.408 - 2.482(5) - 2.560(17) Xcc 1.374 1.514(3) 1.531(22) |Xab| 1.707   RMS 0.099 (5.6%) 0.126 (7.4%) RSD 0.030 (1.3%) 0.030 (1.3%)
	Table 4.  CF2NH.  Molecular structure parameters (Å and degrees).    re [2]    re [4]  ro [3] NH 1.0099 1.0127(7) 1.0200 CN 1.2403 1.2392(25) 1.2397 CFt 1.3043 1.3047(14) 1.3147 CFc 1.3204 1.3197(19) 1.3227 CNH 111.14 110.95(14) 110.23 NCFt 123.35 123.35(5) 123.13 NCFc 128.11 128.16(6) 128.78
	[1] K.Möller, M.Winnewisser, G.Pawelke, and H.Bürger, J.Mol.Struct. 190,343(1988).
	[2] P.Groner and R.D.Warren, J.Mol.Struct. 599,323(2001).
	[3] P.Groner, H.Nanaie, J.R.Durig, and D.D.DesMarteau, J.Chem.Phys. 89,3983(1988).
	[4] C.Puzzarini and A.Gambi, J.Phys.Chem. A 108,4138(2004).
	CH2NH		CF2NF		CF2NCl		CF2NBr
	Table of Contents
	Molecules/Nitrogen
						CF2NH.html
						Last Modified 5 Dec 2007