(CH3)2CN2
	Nitrogen
	Nuclear Quadrupole Coupling Constants
		in Dimethyldiazirine
	The rotational spectra of (CH3)2NH2 and (CD3)2NH2 were assigned by Wollrab et al. [1].  Rotational constants, dipole moments, and nuclear quadrupole coiupling constants were measured.
	Calculation of the 14N nqcc's in methyldiazirine 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 and dipole moments are compared 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).  RSD is the calibration residual standard deviation of the B3PW91/6-311+G(df,pd) model for calculation of nitrogen efg's/nqcc's.
	Table 1.  Nitrogen nqcc's in (CH3)2CN2 (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]     14N Xaa - 1.438 - 1.428 - 0.94 ± 0.8 Xbb 3.635 3.623 3.20 ± 0.4 Xcc - 2.197 - 2.195 - 2.27 ± 0.4 Xac ± 0.623 ± 0.621 RMS 0.38 (18 %) 0.38 (18 %) RSD 0.030 (1.3 %) 0.030 (1.3 %)
	Table 2.  Nitrogen nqcc's in (CD3)2CN2 (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]     14N Xaa - 1.438 - 1.428 - 1.21 ± 0.8 Xbb 3.635 3.623 3.44 ± 0.4 Xcc - 2.197 - 2.195 - 2.23 ± 0.4 Xac ± 0.623 ± 0.621 RMS 0.18 (7.6 %) 0.17 (7.2 %) RSD 0.030 (1.3 %) 0.030 (1.3 %)
	Table 3.  (CH3)2CN2:  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  C,1,B7,2,A6,3,D5,0  H,8,B8,1,A7,2,D6,0  H,8,B9,1,A8,2,D7,0  H,8,B10,1,A9,2,D8,0      ropt(1)      ropt(2)    B1=1.47664575  B2=1.25261793  B3=1.49714309  B4=1.09055023  B5=1.09055023  B6=1.08787932  B7=1.49714309  B8=1.09055023  B9=1.09055023  B10=1.08787932  A1=64.9035695  A2=117.42745861  A3=110.51632799  A4=110.51632799  A5=110.80489382  A6=117.42745861  A7=110.51632799  A8=110.51632799  A9=110.80489382  D1=-104.06713796  D2=148.80533504  D3=-91.71432158  D4=28.54550673  D5=104.06713796  D6=91.71432158  D7=-148.80533504  D8=-28.54550673  B1=1.47997225  B2=1.25421414  B3=1.49696888  B4=1.09124025  B5=1.09124025  B6=1.0883909  B7=1.49696888  B8=1.09124025  B9=1.09124025  B10=1.0883909  A1=64.92976404  A2=117.40769957  A3=110.52477633  A4=110.52477633  A5=110.78247549  A6=117.40769957  A7=110.52477633  A8=110.52477633  A9=110.78247549  D1=-104.03796195  D2=148.7751279  D3=-91.75609665  D4=28.50951562  D5=104.03796195  D6=91.75609665  D7=-148.7751279  D8=-28.50951562
	Table 4.  (CH3)2CN2:  ropt(1) = MP2/6-311+G(3df,3pd) and ropt(2) = MP2/aug-cc-pVTZ  rotational constants (MHz) and B3PW91/6-311+G(df,pd) dipole moments (D).    ropt(1)  ropt(2) Expt [1] A  7154.  7150. 7137.16 B  6054.  6039. 6015.88 C  4015.  4009. 3975.08  µ  2.35  2.35 2.19(7)
	[1]  J.E.Wollrab, L.H.Scharpen, D.P.Ames, and J.A.Merritt, J.Chem.Phys. 49,2405(1968).
	Diazarine		Methyldiazirine			Chloromethyldiazirine
	Table of Contents
	Molecules/Nitrogen
						CH32CN2.html
						Last Modified 9 Jan 2017