HONC
		Nitrogen and Deuterium
	Nuclear Quadrupole Coupling Constants
	in Isofulminic Acid
	Calculation of the N and D nqcc tensors was made here on an ab initio re molecular structure derived by Mladenović et al. [1].  These calculated nqcc's are compared with the experimental values [1] in Tables 1 - 3.  Structure parameters are given in Table 4, rotational constants in Table 5.
	In Tables 1 - 3, subscripts a,b,c refer to principal axes of the inertia tensor; x,y,z to principal axes of the nqcc tensor.  Ø (degrees) is the angle between its subscripted parameters.  ETA = (Xxx - Xyy)/Xzz.
	Table 1.  14N nqcc's in HONC (MHz).       Calc. Expt. [1]     14N Xaa 3.286 3.267(4) Xbb - 1.899 Xcc - 1.387 |Xab| 0.505   Xxx - 1.948 Xyy - 1.387 Xzz 3.335 ETA - 0.168 Øz,a 5.51 Øa,NC 2.56 Øz,NC 8.07
	Table 2.  14N nqcc's in DONC, H18ONC, and HON13C (MHz).       DONC Calc. Expt. [1]     14N Xaa 3.257 3.238(5) Xbb - 1.870 Xcc - 1.387 |Xab| 0.637   H18ONC   14N Xaa 3.290 3.271(4) Xbb - 1.903 Xcc - 1.387 |Xab| 0.487   HON13C   14N Xaa 3.286 3.268(4) Xbb - 1.899 Xcc - 1.387 |Xab| 0.507
	Table 3.  D nqcc's in DONC (kHz).       Calc. Expt. [1]     2H Xaa - 53.0 - 63(8) Xbb 218.9 Xcc - 165.9 |Xab| 135.4   Xxx - 108.9 Xyy - 165.9 Xzz 274.8 ETA 0.207 Øz,a 112.44 Øa,OD 111.27 Øz,OD     1.18
	Table 4.  HONC.  Molecular structure parameters, re [1] (Å and degrees).  H and C are trans. OH 0.9650 NO 1.3293 NC 1.1733 HOC 104.92 OCN 172.56
	Table 5.  HONC.  Rotational Constants (MHz).  Normal Species.         Calc.    Expt. [1] A 622405.2 B   11107.2   10953.3904(4) C   10912.5
	[1] M.Mladenović, M.Lewerenz, M.C.McCarthy, and P.Thaddeus, J.Chem.Phys. 131,174308(2009).
	HSCN		HNCO		HC(=O)OH		HOCN
	Table of Contents
	Molecules/Nitrogen
	Molecules/Deuterium
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						Last Modified 24 Aug 2010