(CH2)3CHCN
		Nitrogen
	Nuclear Quadrupole Coupling Constants
	in ax Cyclobutyl Cyanide
	Calculation of the nitrogen nqcc tensor in axial cyclobutyl cyanide was made on an ropt structure obtained by MP2/6-311+G(3df,3pd) optimization with approximate equilibrium C-CN bond lengths.  These are compared with the experimental nqcc's [1] in Table 1.  Structure parameters are given in Table 2, rotational constants in Table 3.
	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.  Ø (degrees) is the angle between its subscripted parameters.  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 B3PW91/6-311+G(df,pd) model for calculation of the nitrogen nqcc's.
	Table 1.  Nitrogen nqcc's in ax Cyclobutyl Cyanide (MHz).  Calculation was made on the ropt structure.     Calc Expt [1]     14N Xaa - 2.825 - 2.8668(33) Xbb 1.990 2.093(28) Xcc 0.835 0.773(28) |Xac| 2.956   RMS 0.074 (3.9 %) RSD 0.030 (1.3 %)   Xxx 2.181 Xyy 1.990 Xzz - 4.171 ETA 0.0459 Øz,a 27.40 Øa,CN 27.06 Øz,CN   0.35
	Table 2.  ax Cyclobutyl Cyanide.  Heavy atom structure parameters, ropt (Å and degrees).  Complete ropt structure is given here in Z-matrix format.     ropt C(1,3)C(4) 1.5550 C(4)C(12) 1.4550 C(12)N 1.1572 C(1)C(4)C(3)   87.31 C(4)C(12)N 180.00. C(1)C(2)C(3)C(4)  -21.39
	Table 3.  ax Cyclobutyl Cyanide.  Rotational constants (MHz). ropt Expt [1]   A 7570.6 7591.81(48) B 2734.8 2681.97882(34) C 2575.1 2505.94126(32)
	[1] Dissertation, Frohman, Daniel, "Fourier Transform Microwave Spectroscopy of van der Waals Complexes and Metal Containing Species" (2013).  Faculty advisor,  Stewart E. Novick.
	Cyclobutyl Chloride			Cyclopropyl Cyanide			Cyclohexyl Cyanide
	Cyclobutyl Cyanide, eq
	Table of Contents
	Molecules/Nitrogen
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						Last Modified 18 Oct 2018