PH2CH2-CH2CN
	Nitrogen
	Nuclear Quadrupole Coupling Constants
		in 3-Phosphinopropionitrile
	Calculation of the nitrogen nqcc tensor in 3-phosphinopropionitrile was made here on a molecular structure given by MP2/6-311+G(3df,3pd) optimization with approximate equilibrium C-C and CN triple bond lengths.  These calculated nqcc's are given in Table 1, structure parameters in Table 2, rotational constants and dipole moments in Table 3, and centrifugal distortion constants in Table 4.
	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.  The nqcc y-axis is chosen coincident with the inertia c-axis, these are perpendicular to the Cs plane of the molecule.  ETA = (Xxx - Xyy)/Xzz.  Øz,CN (degrees) is the angle between the CN bond axis and the z-principal axis.
	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. Nitrogen nqcc's in 3-Phosphinopropionitrile (MHz).     Calc. Expt.     14N Xaa - 0.178 Xbb - 1.698 Xcc 1.876 Xab - 2.986 Xac - 0.782 Xbc - 0.860   RSD 0.030 (1.3 %)   Xxx 2.029 Xyy 2.210 Xzz - 4.239 ETA 0.0429 Øz,CN   0.31
	Table 2.  3-Phosphinopropionitrile.  Molecular structure parameters (Å and degrees).       MP2/6-311+G(3df,3pd) opt structure with approximate equilibrium bond lengths given in parentheses.    C  C,1,B1  H,1,B2,2,A1  H,1,B3,2,A2,3,D1,0  H,2,B4,1,A3,3,D2,0  H,2,B5,1,A4,3,D3,0  C,2,B6,1,A5,3,D4,0  N,7,B7,1,A6,2,D5,0  P,1,B8,2,A7,7,D6,0  H,9,B9,1,A8,2,D7,0  H,9,B10,1,A9,2,D8,0    B1=1.5323725      (1.5297)  B2=1.09067027  B3=1.09056989  B4=1.09025364  B5=1.0911533  B6=1.45984784    (1.4607)  B7=1.16978395    (1.1563)  B8=1.85302348  B9=1.40891555  B10=1.41098387  A1=109.90990177  A2=108.65723333  A3=110.17838912  A4=110.52099172  A5=111.90409019  A6=143.71682688  A7=116.68022379  A8=97.01235797  A9=96.54706751  D1=116.39948365  D2=-179.92585753  D3=-61.17929341  D4=59.38530068  D5=179.37293546  D6=-63.08583086  D7=48.5451958  D8=-46.18384288
	Table 3.  3-Phosphinopropionitrile  Rotational Constants (MHz) and Dipole Moments * (D).  Calc   Expt. [1]  A 7521.3 7555.255(11)  B 2305.5 2257.9275(65)  C 1900.2 1868.7073(63) |µa|   1.62 |µb|   3.38 |µc|   0.78 * B3PW91/6-311+G(df,pd) calculated dipole moments on the MP2 structure.
	Table 4.  3-Phosphinopropionitrile.  Quartic Centrifugal Distortion Constants (kHz).  Calc = B3LYP/cc-pVTZ  Calc   Expt. [1] Delta_J 1.87 1.837(46) Delta_JK - 15.9 - 13.866(63) Delta_K 52.5 36.0(10) delta_j 0.551 0.5908(14) delta_k 3.92 2.983(65)
	[1] K.-M.Marstokk and H.Mollendal, Acta Chem. Scand. A 37,755(1983).
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						Last Modified 19 Dec 2013