CHBr2CN
		Nitrogen and Bromine
	Nuclear Quadrupole Coupling Constants
		in Dibromoacetonitrile
	Calculation of N and Br nqcc tensors in bromoacetonitrile was made on structures given by (1) MP2/aug-cc-pVTZ and (2) MP2/6-311+G(3df,3pd) optimization, each with approximate equilibrium (~re) correction for CC, CN, and CBr bond lengths.  These nqcc's are given in Tables 1 - 5.  Structure parameters are given in Table 6, rotational constants in Table 7.
	In Tables 1 - 5, subscripts a,b,c refer to principal axes of the inertia tensor, subscripts x,y,z to principal axes of the  nqcc tensor.  Ø (degrees) is the angle between its subscripted parameters.  ETA = (Xxx - Xyy)/Xzz.
	RSD is the residual standard deviation of the calibration of the computional model for calculation of the nqcc's.
	Table 1.  14N nqcc's in CH79Br2CN (MHz).  Calculation was made on (1) MP2/aug-cc-pVTZ optimized structure with ~re bond lengths, and (2) MP2/6-311+G(3df,3pd) optimized structure with ~re bond lengths.     Calc (1) Calc (2) Expt.     Xaa 2.167 2.172 Xbb - 3.782 - 3.789 Xcc 1.615 1.616 Xbc - 1.836 - 1.828   RSD 0.030 (1.3 %) 0.030 (1.3 %)   Xxx 2.180 2.177 Xyy 2.167 2.172 Xzz - 4.347 - 4.349 ETA - 0.0031 - 0.0010 Øz,b 17.11 17.04 Øb,CN 17.53 17.54 Øz,CN   0.41   0.50
	Table 2.  79Br nqcc's in CH79Br2CN (MHz).  Calculation was made on (1) MP2/aug-cc-pVTZ optimized structure with ~re bond lengths, and (2) MP2/6-311+G(3df,3pd) optimized structure with ~re bond lengths.     Calc (1) Calc (2) Expt     Xaa 355.79 357.57 Xbb - 114.52 - 114.33 Xcc - 241.27 - 243.23 Xab +/- 373.88 +/- 375.12 Xac -/+ 244.34 -/+ 243.01 Xbc - 144.74 - 144.18   RSD 1.58 (0.39 %) 1.58 (0.39 %)   Xxx - 335.91 - 336.71 Xyy - 316.58 - 317.00 Xzz 652.49 653.71 ETA - 0.0296 - 0.0302 Øz,CBr 0.79 0.83
	Table 3.  14N and 81Br nqcc's in CH81Br2CN (MHz).  Calculation was made on (1) MP2/aug-cc-pVTZ optimized structure with ~re bond lengths, and (2) MP2/6-311+G(3df,3pd) optimized structure with ~re bond lengths.     Calc (1) Calc (2) Expt.     Xaa(14N) 2.167 2.172 Xbb - 3.780 - 3.787 Xcc 1.614 1.615 Xbc - 1.838 - 1.831   RSD 0.030 (1.3 %) 0.030 (1.3 %)   Xaa(81Br) 297.25 298.74 Xbb - 95.58 - 95.43 Xcc - 201.67 - 203.31 Xab +/- 312.44 +/- 313.48 Xac -/+ 204.02 -/+ 202.91 Xbc - 120.89 - 120.42   RSD 1.38 (0.40 %) 1.38 (0.40 %)
	Table 4.  14N and 79Br nqcc's in CH79Br81BrCN (MHz).  Calculation was made on (1) MP2/aug-cc-pVTZ optimized structure with ~re bond lengths, and (2) MP2/6-311+G(3df,3pd) optimized structure with ~re bond lengths.     Calc (1) Calc (2) Expt.     Xaa(14N) 2.166 2.172 Xbb - 3.781 - 3.788 Xcc 1.614 1.616 Xab -/+ 0.037 -/+ 0.037 Xac -/+ 0.011 -/+ 0.011 Xbc - 1.837 - 1.830   RSD 0.030 (1.3 %) 0.030 (1.3 %)   Xaa(79Br) 350.86 352.64 Xbb - 109.70 - 109.51 Xcc - 241.17 - 243.13 Xab -/+ 376.83 -/+ 378.07 Xac +/- 243.55 +/- 242.22 Xbc - 146.17 - 145.82   RSD 1.58 (0.39 %) 1.58 (0.39 %)
	Table 5.  81Br nqcc's in CH79Br81BrCN (MHz).  Calculation was made on (1) MP2/aug-cc-pVTZ optimized structure with ~re bond lengths, and (2) MP2/6-311+G(3df,3pd) optimized structure with ~re bond lengths.     Calc (1) Calc (2) Expt.   Xaa(81Br) 301.34 302.82 Xbb - 99.58 - 99.43 Xcc - 201.76 - 203.40 Xab +/- 309.93 +/- 310.60 Xac -/+ 204.68 -/+ 203.56 Xbc - 119.51 - 119.05   RSD 1.38 (0.40 %) 1.38 (0.40 %)
	Table 6.  CHBr2CN.  Molecular structure parameters (Å and degrees).  ~re(1) = MP2/aug-cc-pVTZ optimized structure with ~re bond lengths;  ~re(2) = MP2/6-311+G(3df,3pd) optimized structure with ~re bond lengths.   ~re (1) ~re (2) CBr 1.9326 1.9360 CC 1.4494 1.4501 CN 1.1575 1.1575 CH 1.0842 1.0844 Br···Br 3.2108 3.2177 CCBr 109.84 109.94 CCH 110.92 110.87 CCN 179.62 * 179.72 *   * CN tilts away from Bromines.
	Table 7.  CH79Br2CN (MHz).   Rotational Constants (MHz).  ~re(1) = MP2/aug-cc-pVTZ optimized structure with ~re bond lengths;  ~re(2) = MP2/6-311+G(3df,3pd) optimized structure with ~re bond lengths.   ~re (1) ~re (2)   Expt. A 2513.7 2507.8 B 1219.0 1214.0 C   842.2   839.1
	CH3Br		CH3CN		CHF2Br		CH2BrCN
	CF2BrCl		ClCH2CN		CH2BrCl
	Table of Contents
	Molecules/Nitrogen
	Molecules/Bromine
						CHBr2CN.html
						Last Modified 19 July 2009