CH3C≡CBr
		Bromine
	Nuclear Quadrupole Coupling Constants
		in Bromomethylacetylene
			(1-Bromopropyne)
	Calculation of Br nqcc's in CH3C≡CBr was made on an ropt molecular structures given by MP2/6-311+G(3df,3pd) and MP2/aug-cc-pVTZ optimizations.  Calculated and experimental [1] nqcc's are compared in Table 1.  Structure parameters are given in Table 2.
	Table 1.  Bromine nqcc's in CH3C≡CBr (MHz).  Calc (1) was made on  MP2/6-311+G(3df,3pd) optimized structure, Calc (2) on MP2/aug-cc-pVTZ .   Calc (1) Calc (2) Expt [1]     eQq(79Br) 648.72 643.80     647   eQq(81Br) 541.99 537.88     539
	Table 2.  CH3C≡CBr Molecular structure parameters (Å and degrees). MP2/ MP2/ 6-311+G(3df,3pd) aug-cc-pVTZ CBr 1.7908 1.7847 C≡C 1.2160 1.2167 C-C 1.4576 1.4570 CH 1.0885 1.0890 CCH 110.69 110.67 HCH 108.23 108.24
	[1] J.Sheridan and W.Gordy, J.Chem.Phys. 20(4),735(1952).
	CH3C≡CCl		CH3C≡CI		HC≡CBr		FC≡CBr
	Table of Contents
	Molecules/Bromine
						CH3CCBr.html
						Last Modified 18 Jan 2017