Br(CH3)CN2
	Bromine and Nitrogen
	Nuclear Quadrupole Coupling Constants
		in Bromomethyldiazirine
	The rotational spectra of Br(CH3)NH2 was assigned by Wollrab [1].  Bromine nuclear quadrupole coiupling constants were measured.
	Calculation of Br and 14N nqcc's was made here on molecular structures given by MP2/6-311+G(3df,3pd) and MP2/aug-cc-pVTZ optimization.  These are compared with the experimental values in Tables 1 and 2.  Structure parameters are given in Table 3, rotational constants in Table 4.
	In Tables 1 and 2, RMS is the root mean square difference between calculated and experimental diagonal nqcc's (percentage of the average of the magnitudes of the experimental nqcc's).  In Table 1, RSD is the calibration residual standard deviation of the B1LYP/TZV(3df,4p) model for calculation of bromine efg's/nqcc's; and in Table 2, of the B3PW91/6-311+G(df,pd) model for nitrogen.
	Table 1.  Bromine nqcc's in Br(CH3)CN2 (MHz).  Calculation was made on (1) MP2/6-311+G(3df,3pd) and (2) MP2/aug-cc-pVTZ optimized molecular structures.     Calc (1) Calc (2) Expt [1]     79Br Xaa 537.77 534.58 539.8(80) Xbb - 280.43 - 279.15 - 279.4(60) Xcc - 257.34 - 255.44 - 260.4(80) Xab 110.99 113.26 RMS 2.20 (0.61 %) 4.16 (1.16 %) RSD 1.58 (0.39 %) 1.58 (0.39 %)   81Br Xaa 449.41 446.75 451.1(80) Xbb - 234.41 - 233.34 - 232.3(60) Xcc - 214.00 - 213.41 - 218.8(80) Xab   92.30   94.18 RMS 2.70 (0.90 %) 4.04 (1.34 %) RSD 1.38 (0.40 %) 1.38 (0.40 %)
	Table 2.  Nitrogen nqcc's in 79Br (CH3)CN2 (MHz).  Calculation was made on (1) MP2/6-311+G(3df,3pd) and (2) MP2/aug-cc-pVTZ optimized molecular structures.     Calc (1) Calc (2) Expt.     14N Xaa 2.156 2.151 Xbb 0.119 0.108 Xcc - 2.275 - 2.259 Xab 2.354 2.340 Xac -/+ 0.400 -/+ 0.392 Xbc +/- 0.514 +/- 0.514 RSD 0.030 (1.3 %) 0.030 (1.3 %)
	Table 3.  Br(CH3)CN2:  ropt(1) = MP2/6-311+G(3df,3pd) and ropt(2) = MP2/aug-cc-pVTZ optimized molecular structure parameters (Å and degrees).    C  N,1,B1  N,2,B2,1,A1  C,1,B3,2,A2,3,D1,0  H,4,B4,1,A3,2,D2,0  H,4,B5,1,A4,2,D3,0  H,4,B6,1,A5,2,D4,0   Br,1,B7,2,A6,3,D5,0      ropt(1)      ropt(2)    B1=1.45570806  B2=1.26029741  B3=1.49295003  B4=1.08819458  B5=1.08819458  B6=1.0888385  B7=1.90434329  A1=64.34944999  A2=120.79114032  A3=110.34297889  A4=110.34297889  A5=109.31072  A6=116.32276468  D1=-106.62813908  D2=150.22284213  D3=-89.70435554  D4=30.25924329  D5=103.74313606  B1=1.45838893  B2=1.26268865  B3=1.491804  B4=1.08906743  B5=1.08906743  B6=1.08929089  B7=1.89720481  A1=64.34791936  A2=121.09319774  A3=110.20939764  A4=110.20939764  A5=109.44530188  A6=116.08544534  D1=-106.83522141  D2=150.43334848  D3=-89.69939438  D4=30.36697705  D5=103.59839241
	Table 4.  79Br(CH3)CN2:  ropt(1) = MP2/6-311+G(3df,3pd) and ropt(2) = MP2/aug-cc-pVTZ  rotational constants (MHz).    ropt(1)  ropt(2) Expt [1] A  6584.  6560. B  2405.  2423. C  1933.  1943.
	[1]  J.E.Wollrab, J.Chem.Phys. 53(4),1543(1970).
	Diazirine		Methyldiazirine			Dimethyldiazirine
	Chloromethyldiazirine
	Table of Contents
	Molecules/Nitrogen
						BrCH3CN2.html
						Last Modified 10 Jan 2017