FCCCN
		Nitrogen
	Nuclear Quadrupole Coupling Constants
		in Fluorocyanoacetylene
	Calculation of the 14N nqcc in FCCCN was made on an ro structure derived by Okabayashi et al. [1], and on an approximate equilibrium structure (~ re) given by MP2/aug-cc-pVTZ(G03) optimization with empirically corrected bond lengths.  These are compared with the experimental nqcc [2,3] in Tables 1 and 2.  Structure parameters are compared in Table 3.
	Table 1. Nitrogen nqcc's in FCCCN (MHz).  Calculation was made on the ro molecular structure [1].     Calc. Expt. / Ref.   14N Xzz - 4.285 - 4.23913(77)  [2] - 4.2513(47) [3]
	Table 2. Nitrogen nqcc's in FCCCN (MHz).  Calculation was made on the ~ re molecular structure.     Calc. Expt. / Ref.   14N Xzz - 4.271 - 4.23913(77)  [2] - 4.2513(47) [3]
	Table 3.  Fluorocyanoacetylene.  Structure parameters (Å).     ro [1]   ~ re FC 1.2702 1.2652 FCC 1.2011 1.2003 CCN 1.3688 1.3751 CN 1.1597 1.1602
	[1] T.Okabayashi, M.Tanimoto, K.Tanaka, J.Mol.Spectrosc. 174,595 (1995).
	[2] T.Ogata, C.Styger, and M.C.L.Gerry, J.Mol.Spectrosc. 156,239(1992).
	[3] M.Krüger, I.Merke, and H.Dreizler, Z.Naturforsch. 47a,1241(1992).
	HCCCN		HCN		FCN		ClCN
	BrCN		CH3CN		FCCCl
	Table of Contents
	Molecules/Nitrogen
						FCCCN.html
						Last Modified 2 Nov 2006