C4H8N-CN
	Nitrogen
	Nuclear Quadrupole Coupling Constants
		in N-Cyanopyrrolidine
	The microwave spectrum of the equatorial form of N-cyanopyrrolidine was observed by Su and Harmony [1].
	The 14N nqcc tensor was calculated here on a molecular structure given by B3P86/6-31G(3d,3p) optimization.  These calculated nqcc's are given in Table 1, structure parameters in Table 2, rotational constants and dipole moments in Table 3.
	In Table 1, subscripts a,b,c refer to the principal axes of the inertia tensor, subscripts x,y,z to the principal axes of the nqcc tensor.  ETA = (Xxx - Xyy)/Xzz.  Ø (degrees) is the angle between its subscripted parameters.
	RSD is the residual standard deviation of calibration of the B3PW91/6-311+G(df,pd) model for calculation of the efg's/nqcc's.
	Table 1. Pyrrolidine Nitrogen nqcc's in N-Cyanopyrrolidine (MHz).  Calculation was made on structure given by B3P86/6-31G(3d,3p) optimization.     Calc. Expt     14N Xaa 2.996 Xbb 2.403 Xcc - 5.399 Xac 0.882   RSD 0.030 (1.3 %)   Xxx 3.087 Xyy 2.403 Xzz - 5.490 ETA - 0.126 Øz,a   95.93 Øa,NC(6)*     4.61 Øz,NC(6) 100.54
	* See below for atomic numnering.
	Table 1. Nitrile Nitrogen nqcc's in N-Cyanopyrrolidine (MHz).  Calculation was made on structure given by B3P86/6-31G(3d,3p) optimization.     Calc. Expt     14N Xaa - 3.223 Xbb 2.966 Xcc 0.256 Xac 0.200   RSD 0.030 (1.3 %)   Xxx 0.268 Xyy 2.966 Xzz - 3.234 ETA 0.834 Øz,a  3.29 Øa,CN  2.63 Øz,CN  0.66
	Table 3.  N-Cyanopyrrolidine.  B3P86/6-31G(3d,3p) optimized molecular structure parameters (Å and degrees).          N               C   1   B1  C   2   B2    1   A1  C   3   B3    2   A2    1   D1  C   1   B4    2   A3    3   D2  C   1   B5    5   A4    4   D3  N   6   B6    1   A5    5   D4  H   2   B7    1   A6    6   D5  H   2   B8    1   A7    6   D6  H   3   B9    2   A8    1   D7  H   3   B10  2   A9    1   D8  H   4   B11  3   A10  2   D9  H   4   B12  3   A11  2   D10  H   5   B13  1   A12  6   D11  H   5   B14  1   A13  6   D12      B1    1.46580581    B2    1.53179727    B3    1.54838601    B4    1.46580581    B5    1.32884122    B6    1.16293669    B7    1.09062967    B8    1.09828981    B9    1.09083028    B10   1.09088126    B11   1.09083028    B12   1.09088126    B13   1.09828981    B14   1.09062967    A1    102.74668740    A2    105.73626682    A3    108.50287769    A4    119.99129665    A5    178.01769620    A6    109.88991405    A7    110.75472530    A8    110.32992061    A9    110.90513849    A10   110.34783410    A11   112.26200237    A12   110.75472530    A13   109.88991405    D1    -21.83824974    D2     37.79594783    D3    178.90638974    D4   -110.43650949    D5    -57.50843035    D6     62.06570992    D7     97.47961474    D8   -143.77319211    D9    119.30603753    D10  -121.05888286    D11   -62.06570992    D12    57.50843035
	Table 4.  N-Cyanopyrrolidine.  Rotational Constants (MHz) and Dipole Moments (D). Calc   Expt. [1]  A 6755 67585.05(383)  B 1898 1919.54(5)  C 1559 1583.84(5) |µa| 5.50 |µc| 0.46
	[1] C.F.Su and M.D.Harmony, J.Mol.Spectrosc. 112,328(1985).
	Pyrrolidine		N-Methylpyrrolidine			N-Cyanomethanimine
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	Molecules/Nitrogen
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						Last Modified 26 Jan 2014