CF3CCCN
		Nitrogen
	Nuclear Quadrupole Coupling Constants
	in Trifluoromethylcyanoacetylene
	Calculation of the N nqcc in trifluoromethylcyanoacetylene was made on aa approximate equilibrium molecular structure (~ re) given by MP2/aug-cc-pVTZ(G03) optimization with empirically corrected bond lengths.  The calculated nqcc is compared with the experimental value of Kang [1] in Table 1.  Structure parameters are given in Table 2.
	Table 1.  Nitrogen nqcc's in CF3CCCN (MHz).     Calc. Expt. [1]     14N Xzz - 4.509 - 4.40(4)
	Table 2.  CF3CCCN.  Molecular Structure, ~ re (Ȧ and degrees).   C(7)N 1.1607 C(6)C(7) 1.3754 C(3)C(6) 1.2064 C(2)C(3) 1.4666 C(2)F 1.3302 C(3)C(2)F 110.81 Click on image to enlarge.
	[1] L.Kang and S.E.Novick, J.Phys.Chem. A, 106,3749(2002).  L.Kang, Doctoral Dissertation, Wesleyan University, Middletown, Connecticut, USA, April 2003.
	CH3CCCN		HCCCN		FCCCN		XCCY
	Table of Contents
	Molecules/Nitrogen
						CF3CCCN.html
						Last Modified 2 Jan 2008