CH2=CHNO2
		Nitrogen
	Nuclear Quadrupole Coupling Constants
		in Nitroethene
	Calculation was made here of the nitrogen nqcc's in nitroethene on the substitution structure of Nosberger et al. [1].  These calculated nqcc's are compared with experimental values [2] in Table 1.  Structure parameters are given in Z-matrix format in Table 2.
	In Table 1, the subscripts a,b,c refer to the principal axes of the inertia tensor, the subscripts x,y,z to the principal axes of the nqcc tensor.  The nqcc y-axis is chosen coincident with the inertia c-axis.  Ø (degrees) is the angle between its subscripted parameters.  ETA = (Xxx - Xyy)/Xzz.
	RMS is the root mean square difference between calculated and experimental nqcc's (percent of the average experimental value).  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 CH2CHNO2 (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. [2]   Xaa - 0.911 - 0.871 - 0.8887(18) Xbb - 0.041 0.082 0.0429(29) Xcc 0.952 0.789 0.8458(29) |Xab| 0.542 0.590 RMS 0.079 (13. %) 0.041 (7.0 %) RSD 0.030 (1.3 %) 0.086 (3.8 %) Xxx 0.219 0.364 Xyy 0.952 0.789 Xzz - 1.172 - 1.153 ETA 0.626 0.368 Øz,a 25.63 25.53 Øa,NC 27.83 27.83 Øz,NC   2.19   2.29
	Table 2.  CH2CHNO2.  Molecular structure parameters, rs [1] (Å and degrees).      C  C   1   B1  H   1   B2    2    A1  H   2   B3    1    A2    3    D1  H   2   B4    1    A3    3    D2  N   1   B5    2    A4    4    D3  O   6   B6    1    A5    2    D4  O   6   B7    1    A6    2    D5    B1             1.3245    B2             1.0796    B3             1.0771    B4             1.0813    B5             1.4579    B6             1.2272    B7             1.2275    A1             127.01    A2             120.17    A3             119.62    A4             120.93    A5             115.96    A6             119.12    D1                 0.00    D2             180.00    D3             180.00    D4             180.00    D5                 0.00
	[1] P.Nosberger, A.Bauder, and Hs.H.Gunthard, Chem.Phys. 8,245(1975).
	[2] J.Spiekermann and D.H.Sutter, Z.Naturforsch. 46a,715(1991).
	H.D.Hess, A.Bauder, and Hs.H.Gunthard, J.Mol.Spectrosc. 22,208(1967):  Xaa = -0.883(49), Xbb = 0.014(24), and Xcc =  0.869(49) MHz.
	Nitric Acid		Nitromethane
	Table of Contents
	Molecules/Nirogen
						CH2CHNO2.html
						Last Modified 19 Jan 2009