C8H7N
	Nitrogen
	Nuclear Quadrupole Coupling Constants
		in 3-Phenyl-2H-Azirine
	Calculation of the 14N nqcc tensor in 3-phenyl-2H-azirine was made here on an ropt molecular structure derived by B3LYP/6-31G(3d,3p) optimization (assuming Cs symmetry).  These nqcc's are given in Table 1.  Structure parameters are given in Table 2, rotational constants and electric dipole moments in Table 3, quartic centrifugal distortion constants in Table 4.
	In Table 1, subscripts a,b,c refer to the principal axes of the inertia tensor, x,y,z to principal axes of the nqcc tensor.  The nqcc y-axis is chosen coincident with the inertia c-axis, these are perpendicular to the symmetry plane of the molecule.  Ø (degrees) is the angle between its subscripted parameters. ETA = (Xxx - Xyy)/Xzz.
	RSD is the residual standard deviation of calibration of the B3PW91/6-311+G(df,pd) model for calculation of the efg's/nqcc's.
	Table 1.  Nitrogen nqcc's in 3-Ph-2H-Azirine (MHz).  Calculation was made on the B3LYP/6-31G(3d,3p) optimized molecular structure.     Calc. Expt.     14N Xaa - 1.627 Xbb - 0.126 Xcc 1.754 |Xab| 2.055   RSD 0.030 (1.3 %)   Xxx 1.311 Xyy 1.754 Xzz - 3.065 ETA 0.144 Øz,a 34.97 Øa,N=C 39.43 Øz,N=C   4.46
	Table 2.  3-Ph-2H-Azirine.  Molecular structure parameters, ropt = B3LYP/6-31G(3d,3p) (Å and degrees).  C  C,1,B1  C,2,B2,1,A1  C,3,B3,2,A2,1,D1,0  C,4,B4,3,A3,2,D2,0  C,1,B5,2,A4,3,D3,0  H,1,B6,6,A5,5,D4,0  H,2,B7,1,A6,6,D5,0  H,3,B8,2,A7,1,D6,0  H,4,B9,3,A8,2,D7,0  H,5,B10,4,A9,3,D8,0  C,6,B11,1,A10,2,D9,0  C,12,B12,6,A11,1,D10,0  H,13,B13,12,A12,6,D11,0  H,13,B14,12,A13,6,D12,0  N,13,B15,12,A14,6,D13,0  B1=1.38838338  B2=1.39695014  B3=1.39376709  B4=1.39157494  B5=1.40342965  B6=1.08444355  B7=1.08459139  B8=1.08482355  B9=1.08450572  B10=1.08465425  B11=1.44762074  B12=1.4497499  B13=1.08789223  B14=1.08789223  B15=1.54065227  A1=120.07142765  A2=120.25504059  A3=119.91485609  A4=119.88654496  A5=119.14420864  A6=119.93797521  A7=119.84200839  A8=120.09497225  A9=120.768092  A10=120.15873139  A11=149.98575502  A12=120.80314159  A13=120.80314159  A14=49.77517024  D1=0.  D2=0.  D3=0.  D4=180.  D5=180.  D6=180.  D7=180.  D8=180.  D9=180.  D10=180.  D11=79.97468419  D12=-79.97468419  D13=180.
	Table 3.  3-Ph-2H-Azirine.  Rotational Constants (MHz) and Dipole Moments (D), ropt = B3LYP/6-31G(3d,3p)   ropt     Expt A 4661.9 B 1116.5 C   906.3 |µa| * 2.73 |µb| * 1.68 * B3PW91/6-311+G(df,pd) on ropt structure.
	Table 4.  3-Ph-2H-Azirine.  Quartic Centrifugal Distortion Constants (kHz).  Calc = B3LYP/cc-pVTZ. B3LYP Expt Delta_J 0.0260 Delta_JK 0.103 Delta_K 0.587 delta_j 0.00576 delta_k 0.137   D_J 0.0240 D_JK 0.115 D_K 0.577 d_1 - 0.00576 d_2 - 0.000984
	Ethylenimine		2H-Azirine		3-Me-2H-Azirine		3-F-2H-Azirine
	Table of Contents
	Molecules/Nitrogen
						3Ph2HAzirine.html
						Last Modified 6 Nov 2013