HCOCN
	Nitrogen
	Nuclear Quadrupole Coupling Constants
		in Formyl Cyanide
	Calculation was made of the nitrogen nqcc's in formyl cyanide on an approximate equilibrium structure, ~re derived by MP2/aug-cc-pVTZ(G03) optimization with empirically corrected bond lengths.  These calculated nqcc's are compared with the experimental values [1] in Table 1.  Structure parameters are given in Table 2.
	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 plane of the molecule.  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 (percentage of average experimental nqcc).  RSD is the residual stand deviation of calibration of the B3PW91/6-311+G(df,pd) model for calculation of the nqcc's.
	Table 1.  Nitrogen nqcc's in HCOCN (MHz).  Calculation was made on ~re structure.     Calc. Expt. [1]     14N Xaa - 4.415 - 4.330(19) Xbb 1.410 1.531(14) Xcc 3.005 2.799(29) |Xab| 1.529   RMS 0.147 (5.1 %) RSD 0.030 (1.3 %)   Xxx 1.787 Xyy 3.005 Xzz - 4.792 ETA 0.254 Øz,a 13.85 Øa,CN 13.36 Øz,CN   0.49
	Table 2. Molecular structure parameters (Å and degrees). CH 1.0962 CO 1.2044 CC 1.4693 CN 1.1574 HCO 123.08 HCC 114.83 CCN 178.62
	[1] M.Bogey, C.Demuynck, J.L.Destombes, Yo.Vallee, and J.L.Ripoll, J.Mol.Spectrosc. 172,344(1995).
	CH3COCN		HCOCl		CH3COCl		CH3CDO
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	Molecules/Nitrogen
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						Last Modified 29 Dec 2008