CF3CCCl
		Chlorine
	Nuclear Quadrupole Coupling Constants
		in 1-Chloro-3,3,3-trifluoropropyne
	Calculation of Cl nqcc's in CF3CCCl was made on an ro structure derived by Bjørseth and Marstokk [1], and on an approximate re structure derived here by MP2/aug-cc-pVTZ optimization with empirically corrected bond lengths.  Calculated and experimental [1] nqcc's are compared in Table 1.  Structure parameters are given in Table 2.
	Table 1.  Chlorine nqcc's in CF3CCCl (MHz).  Calculation was made on ro and approximate re structures.   Calc /ro Calc /re Expt. [1]     35Cl eQq - 79.94 - 79.93 - 79.4(3)   37Cl eQq - 63.00 - 62.99
	Table 2.  CF3CCCl Molecular structure parameters,  ro [1] (Å and degrees).    ro    re CCl 1.627(9) 1.6271 CC 1.199(5) 1.2035 C-C 1.453(2) 1.4576 CF 1.336(6) 1.3344 FCF 107(1)  (ass.) 107.50 CCF 111.38
	[1] A.Bjørseth and K.M.Marstokk, J.Mol.Struct. 13,191(1972).
	HCCCl		FCCCl		ClCCI
	ClCCBr		ClCCCl		CH3CCCl
	Table of Contents
	Molecules/Chlorine
						CF3CCCl.html
						Last Modified 25 Nov 2008