cyc-CH2CH2CH-CH2NC
		Nitrogen
	Nuclear Quadrupole Coupling Constants
	in Cyclopropyl-Methylisocyanide
	The microwave spectrum of cyclopropyl-methylisocyanide has been investigated by Samdal et al. [1].  Hyperfine structure due to 14N quadrupole coupling, however, was not resolved.
	Calculation of the 14N nuclear quadrupole coupling constant tensor in each of the following rotamers of the title molecule was made here on ropt molecular structures given by CCSD/cc-pVTZ optimization [1]:
	antiperiplanar (ap)					synclinal (sc)
	In Tables 1 and 2 - which show the calculated nqcc tensors - 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 calibration residual standard deviation of the B3PW91/6-311+G(df,pd) model for calculation of the efg's/nqcc's.  Structure parameters are given in Z-matrix format in Table 3.
	Table 1.  Nitrogen nqcc's in antiperiplanar cyclopropyl-methylisocyanide (MHz).  Calculation was made on CCSD/cc-pVTZ ropt structure.     Calc Expt     14N Xaa 0.067 Xbb 0.117 Xcc - 0.184 |Xab| 0.297   RSD 0.030 (1.3 %)   Xxx - 0.206 Xyy - 0.184 Xzz 0.390 ETA - 0.0574 Øz,a 132.61 Øa,NC 129.15 Øz,NC     3.46
	Table 2.  Nitrogen nqcc's in synclinal cyclopropyl-methylisocyanide (MHz).  Calculation was made on CCSD/cc-pVTZ ropt structure.     Calc Expt     14N Xaa 0.233 Xbb - 0.051 Xcc - 0.182 Xab 0.270 Xac 0.049 Xbc 0.015   RSD 0.030 (1.3 %)   Xxx - 0.219 Xyy - 0.182 Xzz 0.401 ETA - 0.0942 Øz,NC   1.87
	Table 3.  Cyclopropyl-methylisocyanide CCSD/cc-pVTZ optimized structure parameters [1] (Å and degrees).  Atomic numbering is shown above.       # B3PW91/6-311+G(df,pd) prop scf=tight Cyclopropyl-methylisocyanide    0 1  C               C   1   B1  C   2   B2     1   A1  H   1   B3     2   A2     3    D1     0  H   1   B4     2   A3     3    D2     0  H   2   B5     1   A4     3    D3     0  H   3   B6     2   A5     1    D4     0  H   3   B7     2   A6     1    D5     0  C   2   B8     1   A7     3    D6     0  H   9   B9     2   A8     1    D7     0  H   9   B10   2   A9     1    D8     0  N   9   B11   2   A10   1    D9     0  C  12  B12   9   A11   2    D10   0       antiperiplanar        synclinal    B1     1.50145866    B2     1.50145866    B3     1.07946880    B4     1.08005856    B5     1.08150724    B6     1.08005856    B7     1.07946880    B8     1.51341907    B9     1.08988332    B10   1.08988332    B11   1.42862123    B12   1.16930468    A1      60.34167438    A2    117.76580907    A3    117.66948089    A4    116.46533273    A5    117.66948089    A6    117.76580907    A7    121.38919042    A8    110.40581259    A9    110.40581259    A10  112.33706505    A11  178.81983388    D1    108.34171848    D2   -106.66016651    D3   -106.82220276    D4    106.66016651    D5   -108.34171848    D6    110.77484300    D7      84.18845953    D8   -156.32418583    D9     -36.06786315    D10      0.00000000    B1     1.50131653    B2     1.50384407    B3     1.07917063    B4     1.08076689    B5     1.08086205    B6     1.08095315    B7     1.07928658    B8     1.50551753    B9     1.08952077    B10   1.09023076    B11   1.43173206    B12   1.16931237    A1      60.21948209    A2    117.93191854    A3    117.38471772    A4    116.98659776    A5    117.70252117    A6    117.91568964    A7    118.91507695    A8    111.15963726    A9    110.11397519    A10  111.64721913    A11  178.72574733    D1    108.10394109    D2   -107.88196261    D3   -107.40598838    D4    107.55346181    D5   -108.18243445    D6    107.84985817    D7   -157.23883489    D8     -37.62224613    D9      82.27360804    D10      3.57991398
	[1]  S.Samdal, H.Møllendal, and J.C.Guillemin, J.Phys.Chem. A 117,5073(2013).
	CH3NC		HCCNC		(CH3)3CNC		C6H5NC
	CNCN		CH3CH2NC		CH2=CHNC		CF3NC
	Table of Contents
	Molecules/Nitrogen
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						Last Modified 19 Oct 2013