CF3CF2CF2CN
	Nitrogen
	Nuclear Quadrupole Coupling Constants
		in t-1-Cyanoperfluoropropane
	Calculation of the nitrogen nqcc tensor in the trans conformer of 1-cyanoperfluoropropane was made here on an approximate equilibrium molecular structure given by (1) MP2/aug-cc-pVTZ optimization with empirically corrected equilibrium bond lengths, and on approximate equilibrium structures given by (2) MP2/6-311+G(d,p) and (3) MP2/6-311+G(2d,p) optimizations each with MP2/6-311+G(d,p) approximate equilibrium bond lengths.  These nqcc's are given in Tables 1 and 2.  Structure parameters are given in Table 3, rotational constants and dipole moments in Table 4.
	In Tables 1 and 2, subscripts a,b,c refer to the principal axes of the inertia tensor, subscripts x,y,z to the principal axes of the nqcc tensor.  The nqcc y-axis is chosen coincident with the inertia c-axis, these are perpendicular to the Cs 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 nqcc's.
	Table 1. Nitrogen nqcc's in t-1-Cyanoperfluoropropane (MHz).  Calcultion was made on the (1) MP2/aug-cc-pVTZ approximate re structure.     Calc. Expt.      14N Xaa - 3.127 Xbb 0.776 Xcc 2.352 |Xab| 2.985   RSD 0.030 (1.3 %)   Xxx 2.390 Xyy 2.352 Xzz - 4.742 ETA - 0.0082 Øz,a 28.38 Øa,CN 28.85 Øz,CN   0.44
	Table 2. 14N nqcc's in t-1-Cyanoperfluoropropane (MHz).  Calcultion was made on the (2) MP2/6-311+G(d,p) and (3) MP2/6-311+G(2d,p) approximate re structures.     Calc (2) Calc (3) Expt.      Xaa - 3.117 - 3.140 Xbb 0.768 0.791 Xcc 2.349 2.349 |Xab| 2.993 2.977   RSD 0.030 (1.3 %) 0.030 (1.3 %)   Xxx 2.393 2.393 Xyy 2.349 2.349 Xzz - 4.743 - 4.742 ETA - 0.0093 - 0.0084 Øz,a 28.51 28.28 Øa,CN 28.97 28.65 Øz,CN  0.46   0.37
	Table 3.  t-1-Cyanoperfluoropropane.  Selected molecular structure parameters (Å and degrees).  Complete structures are given here in Z-matrix format.  r(1) = MP2/aug-cc-pVTZ, r(2) = MP2/6-311+G(d,p), and r(3) = MP2/6-311+G(2d,p).       r(1)   r(2)   r(3) C(4)N 1.1559 1.1563 1.1563 C(3)C(4) 1.4749 1.4714 1.4714 C(3)C(4)N 179.38 179.39 179.58   C(2)C(3) 1.5440 1.5376 1.5376 C(1)C(2) 1.5438 1.5386 1.5386 C(2)C(3)C(4) 109.84 110.01 110.02 C(1)C(2)C(3) 115.72 116.24 115.92
	Table 4.  t-1-Cyanoperfluoropropane.  Rotational Constants (MHz) and Dipole Moments (D).  Calc (1) = MP2/aug-cc-pVTZ, Calc (2) = MP2/6-311+G(d,p), and Calc (3) = MP2/6-311+G(2d,p).   Calc (1) Calc (2) Calc (3)    Expt. A 1600.9 1602.9 1603.2 B   769.8   770.9   771.7 C   718.6   720.4   721.7   |µa|   1.28   1.27   1.27 |µb|   0.70   0.70   0.69 |µc|   0 (sym)   0 (sym)   0 (sym)
	Energy:  Etrans < Egauche by about 1.3-1.6 kJ/mol
	1-Cyanopropane, trans				1-Cyanopropane, gauche
	1-Cyanoperfluoropropane, gauche
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	Molecules/Nitrogen
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						Last Modified 15 Sept 2010