Cl(CH3)CN2
	Chlorine and Nitrogen
	Nuclear Quadrupole Coupling Constants
		in Chloromethyldiazirine
	The rotational spectra of Cl(CH3)NH2 was assigned by Wollrab et al. [1].  Chlorine nuclear quadrupole coiupling constants were measured.
	Calculation of Cl 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,2p) model for calculation of chlorine efg's/nqcc's; and in Table 2, of the B3PW91/6-311+G(df,pd) model for nitrogen.
	Table 1.  Chlorine nqcc's in Cl(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]     35Cl Xaa - 65.66 - 65.92 - 66.51 Xbb 33.29 33.35 32.91 Xcc 32.38 32.57 33.60 Xab - 22.27 - 22.46 RMS 0.89 (2.0 %) 0.73 (1.6 %) RSD 0.49 (1.1 %) 0.49 (1.1 %)   37Cl Xaa - 52.02 - 52.22 - 53.07 Xbb 26.50 26.55 26.40 Xcc 25.52 25.67 26.67 Xab - 16.95 - 17.10 RMS 0.90 (2.5 %) 0.76 (2.2 %) RSD 0.44 (1.1 %) 0.44 (1.1 %)
	Table 2.  Nitrogen nqcc's in 35Cl (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 1.782 1.795 Xbb 0.441 0.430 Xcc - 2.224 - 2.225 Xab 2.513 2.502 Xac -/+ 0.430 -/+ 0.429 Xbc +/- 0.488 +/- 0.489 RSD 0.030 (1.3 %) 0.030 (1.3 %)
	Table 3.  Cl(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  Cl,1,B7,2,A6,3,D5,0      ropt(1)      ropt(2)    B1=1.45407517  B2=1.26181305  B3=1.49162183  B4=1.08823919  B5=1.08823919  B6=1.08780462  B7=1.74015014  A1=64.28541006  A2=121.02230609  A3=110.17458247  A4=110.17458247  A5=109.48186944  A6=116.08450873  D1=-106.83511092  D2=150.44770768  D3=-89.61136066  D4=30.41817351  D5=103.63658801  B1=1.45653261  B2=1.26329523  B3=1.49137015  B4=1.08902516  B5=1.08902516  B6=1.08851917  B7=1.74843639  A1=64.29960631  A2=121.26577592  A3=110.18789835  A4=110.18789835  A5=109.44082827  A6=115.88427544  D1=-106.99131626  D2=150.55227788  D3=-89.5776036  D4=30.48733714  D5=103.50509589
	Table 4.  35Cl(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  6626.  6601. B  3926.  3907. C  2814.  2801.
	[1]  J.E.Wollrab and L.H.Scharpen, J.Chem.Phys. 51(4),1584(1969).
	Diazirine		Methyldiazirine			Dimethyldiazirine
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	Molecules/Nitrogen
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						Last Modified 9 Jan 2017