CH2(CN)-C(=O)H
		Nitrogen
	Nuclear Quadrupole Coupling Constants
		in synperiplanar Cyanoacetaldehyde
	Calculation of the nitrogen nqcc's in cyanoacetaldehyde, sp (conformer II, Ref. [1]) was made on an approximate equilibrium structure derived here by MP2/aug-cc-pVTZ(G03) optimization with empirical correction for the bond lengths (~ re).  These calculated nqcc's are given in Table 1.  Structure parameters are given in Table 2.
	In Table 1, subscripts a,b,c refer to the principal axes of the inertia tensor; x,y,z to the principal axes of the nqcc tensor.  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 nqcc's, which may be taken as an estimate of the uncertainty in the calculated nqcc's.
	Table 1.  Nitrogen nqcc's in Cyanoacetaldehyde, sp (MHz).  Calculation was made on the ~ re structure.     Calc. Expt.   14N Xaa - 2.001 Xbb - 0.145   Xcc 2.145 |Xab| 3.157   RSD 0.030 (1.3 %)   Xxx 2.218 Xyy 2.145 Xzz - 4.363 ETA - 0.017 Øz,a 36.81 Øa,CN 37.02 Øz,CN   0.21
	Table 2.  CH2(CN)-C(=O)H  Heavy atom structure parameters, ~ re (Å and degrees).  The complete strcucture is given here in Z-matrix format.   O(2)C(1) 1.2015 C(1)C(3) 1.5158 C(3)C(7) 1.4579 C(7)N(8) 1.1554 O(2)C(1)C(3) 124.57 C(2)C(3)C(4) 113.34 C(3)C(4)N(5) * 179.51 Click on image to enlarge.   * N tilts away from O(2)
	[1] H.Møllendal, L.Margulès, R.A.Motiyenko, N.W.Larsen, and J.-C.Guillemin, J.Phys.Chem. A 116,4047(2012).
	Propargl Cyanide		Acetyl Cyanide		Cyanoacetaldehyde_C1
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	Molecules/Nitrogen
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						Last Modified 21 April 2012