HCH3CN2
	Nitrogen
	Nuclear Quadrupole Coupling Constants
		in Methyldiazirine
	The rotational spectra of HCH3NH2 and HCD3NH2 were assigned by Scharpen 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 HCH3CN2 (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 0.039 0.042 0.48 ± 0.8 Xbb - 2.367 - 2.370 - 2.53 ± 0.4 Xcc 2.328 2.328 2.05 ± 0.4   Xab 0.530 0.530 Xac 2.112 2.102 Xbc - 0.324 - 0.328 RMS 0.31 (19 %) 0.31 (19 %) RSD 0.030 (1.3 %) 0.030 (1.3 %)
	Table 2.  Nitrogen nqcc's in HCD3CN2 (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 0.134 0.136 0.20 ± 0.8 Xbb - 2.367 - 2.370 - 2.36 ± 0.4 Xcc 2.233 2.233 2.16 ± 0.4   Xab 0.523 0.523 Xac 2.161 2.151 Xbc - 0.336 - 0.335 RMS 0.06 (3.6 %) 0.06 (3.6 %) RSD 0.030 (1.3 %) 0.030 (1.3 %)
	Table 3.  HCH3CN2:  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  H,1,B7,2,A6,3,D5,0      ropt(1)      ropt(2)    B1=1.47738023  B2=1.24782666  B3=1.49350556  B4=1.08937804  B5=1.08937804  B6=1.08826582  B7=1.08016633  A1=65.01944852  A2=118.93644824  A3=110.84656278  A4=110.84656278  A5=110.14208562  A6=115.02242945  D1=-104.92618382  D2=148.71410065  D3=-91.00939905  D4=28.8523508  D5=102.56060885  B1=1.47981392  B2=1.24870865  B3=1.49379326  B4=1.09005028  B5=1.09005028  B6=1.08885709  B7=1.08011368  A1=65.04450978  A2=118.97419495  A3=110.86507276  A4=110.86507276  A5=110.14097409  A6=115.01243526  D1=-104.93248036  D2=148.70623915  D3=-91.03781755  D4=28.8342108  D5=102.54022343
	Table 4.  HCH3CN2:  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 24214. 24187. 24382.30 B   6893.   6878.   6817.96 C   6530.   6515.   6485.35 |µa|   2.00   2.00   1.86 |µc|   0.83   0.83   0.83  µ   2.16   2.16   2.03(7)
	[1] L.H.Scharpen, J.E.Wollrab, D.P.Ames, and J.A.Merritt, J.Chem.Phys. 50(5),2063(1969).
	Diazarine		Dimethyldiazirine			Chloromethyldiazirine
	Table of Contents
	Molecules/Nitrogen
						HCH3CN2.html
						Last Modified 9 Jan 2017