CH2(CN)-C(=O)H
		Nitrogen
	Nuclear Quadrupole Coupling Constants
		in Cyanoacetaldehyde
	Calculation of the nitrogen nqcc's in cyanoacetaldehyde 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, rotational constants in Table 3.
	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 (MHz).  Calculation was made on the ~ re structure.     Calc. Expt.   14N Xaa - 3.222 Xbb 1.179   Xcc 2.043 |Xab| 2.496   RSD 0.030 (1.3 %)   Xxx 2.306 Xyy 2.043 Xzz - 4.348 ETA - 0.060 Øz,a 24.30 Øa,CN 24.83 Øz,CN   0.54
	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) 1.2023 C(1)C(3) 1.5245 C(3)C(7) 1.4565 C(7)N(8) 1.1558 O(2)C(1)C(3) 121.47 C(1)C(3)C(7) 112.53 C(3)C(7)N(8) * 177.58 Click on image to enlarge.   * N tilts toward C(1)H(6)
	Table 3.  CH2(CN)-C(=O)H  Rotational Constants (MHz).  Normal species.    ~ re Expt. A 30095.6 B   2541.6 C   2378.0
	A.Horn, H.Møllendal, J.-C.Guillemin, J.Phys.Chem. A 112,11009(2008).
	Propargl Cyanide		Acetyl Cyanide		CH3CN
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	Molecules/Nitrogen
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						Last Modified 29 Jan 2009