HCCCH2SeCN
	Nitrogen
	Nuclear Quadrupole Coupling Constants
		in Propargyl Selenocyanate
	Calculation of the nitrogen nqcc tensor in the antiperiplanar (ap) conformer of propargyl selenocyanate was made here on a molecular structure given by MP2/6-311+G(3df,3pd) optimization with ~re C-C, CC triple, and CN triple bond lengths.  These calculated nqcc's are given in Table 1, structure parameters in Table 2, and  rotational constants 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.  The nqcc y-axis is chosen coincident with the inertia c-axis, these are perpendicular to the Cs plane of the molecule.  Ø (degrees) is the angle between its subscripted parameters. ETA = (Xxx - Xyy)/Xzz.
	RSD is the residual standard deviation of calibration of the B3PW91/6-311+G(df,pd) model for calculation of the nqcc's.
	Table 1. Nitrogen nqcc's in ap Propargyl Selenocyanate, 80Se (MHz).     Calc. Expt.     14N Xaa - 2.300 Xbb 1.106 Xcc 1.194 |Xab| 3.161   RSD 0.030 (1.3 %)   Xxx 2.993 Xyy 1.194 Xzz - 4.187 ETA - 0.430 Øz,a 30.84 Øa,CN 30.64 Øz,CN   0.20
	Table 2.  ap Propargyl Selenocyanate.  MP2 molecular structure parameters (Å and degrees).       HC(5) 1.0622 C(5)C(4) 1.2045 C(4)C(1) 1.4494 C(1)H(2,3) 1.0871 C(1)Se 1.9733 SeC(8) 1.8346 C(8)N 1.1606 C(1)C(4)C(5) 177.95 C(1)SeC(8)   94.82 SeC(8)N 179.90 HC(1)H 110.16 H(2,3)C(1)C(4) 111.91
	Table 3.   ap Propargyl Selenocyanate, 80Se.  Rotational Constants (MHz). MP2 Struct. Expt. [1] A 7845.0 7859.4(76) B 1298.3 1293.902(55) C 1121.9 1119.017(55)
	[1] H.Mollendal, R.Mokso, and J.-C.Guillemin, J.Phys.Chem. A 113,2821(2009).
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	Molecules/Nitrogen
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						Last Modified 9 Dec 2009