CH3NO2
	Nitrogen
	Nuclear Quadrupole Coupling Constants
	in Nitromethane
	Nitrogen nqcc's in nitromethane, as well as a substitution structure, were determined by Cox and Waring [1].
	Calculation of the nqcc's was made here on this rs molecular structure.  Calculated and experimental nqcc's are compared 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.  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 (1) B3PW91/6-311+G(df,pd) and (2) B3PW91/6-311+G(d,p) models for calculation of nitrogen efg's/nqcc's.
	Table 1.   14N nqcc's in Nitromethane (MHz).  Calculation was made on the rs structure with both (1) B3PW91/6-311+G(df,pd) and (2) B3PW91/6-311+G(d,p) models.     Calc. (1) Calc. (2) Expt. [1]     Xaa - 1.236 - 1.233 - 1.185(7) Xbb 0.222 0.373 0.305(12) Xcc 1.014 0.860 0.880(12) |Xab| 0.010 0.011   RMS 0.096 (12. %) 0.050 (6.3 %) RSD 0.030 (1.3 %) 0.086 (3.8 %)   Xxx 0.222 0.373 Xyy 1.014 0.860 Xzz - 1.236 - 1.233 ETA 0.640 0.395
	Table 2.   Nitromethane.  Z-Matix structure parameters derived from rs coordinates [1] (Å and degrees).    C               N  1  B1  O  2  B2  1  A1  O  2  B3  1  A2  3  D1  H  1  B4  2  A3  3  D2  H  1  B5  2  A4  3  D3  H  1  B6  2  A5  3  D4  B1   1.49100011  B2   1.22429317  B3   1.22429317  B4   1.08871575  B5   1.08873757  B6   1.08873757  A1 117.26201012  A2 117.26201012  A3 107.34648984  A4 107.34613112  A5 107.34613112  D1 180.00000000  D2 180.00000000  D3  60.00072777  D4 -60.00072777
	[1] A.P.Cox and S.Waring, J.Chem.Soc. Faraday Trans. II 68,1060(1972).
	Nitroethylene
	Table of Contents
	Molecules/Nitrogen
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						Last Modified 28 Aug 2015