CH3-CH=C(H)NC
		Nitrogen
	Nuclear Quadrupole Coupling Constants
	in Propenylisocyanide
	The microwave spectrum of propenylisocyanide has been investigated by Samdal et al. [1].  Hyperfine structure due to 14N quadrupole coupling, however, was not determined.
	Calculation of the 14N nuclear quadrupole coupling constant tensor in each of the following conformers of the title molecule was made here on ropt molecular structures given by CCSD/cc-pVTZ optimization [1]:
	Z-Propenylisocyanide					E-Propenylisocyanide
	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.  Structure parameters are given in Z-matrix format in Table 3, centrifugal distortion constants in Table 4.
	RSD is the calibration residual standard deviation of the B3PW91/6-311+G(df,pd) model for calculation of the efg's/nqcc's.
	Table 1.  Nitrogen nqcc's in Z-Propenylisocyanide (MHz).  Calculation was made on CCSD/cc-pVTZ ropt structure of Samdal et al.     Calc Expt     14N Xaa - 0.015 Xbb - 0.049 Xcc 0.064 |Xab| 0.383   RSD 0.030 (1.3 %)   Xxx - 0.416 Xyy 0.064 Xzz 0.352 ETA - 1.364 Øz,a 43.73 Øa,NC 37.70 Øz,NC   6.04
	Table 2.  Nitrogen nqcc's in E-Propenylisocyanide (MHz).  Calculation was made on CCSD/cc-pVTZ ropt structure of Samdal et al.     Calc Expt     14N Xaa 0.269 Xbb - 0.311 Xcc 0.042 |Xab| 0.313   RSD 0.030 (1.3 %)   Xxx - 0.449 Xyy 0.042 Xzz 0.406 ETA - 1.209 Øz,a 23.55 Øa,NC 14.47 Øz,NC   9.08
	Table 3.  Propenylisocyanide CCSD/cc-pVTZ optimized structure parameters (Å and degrees).         # B3PW91/6-311+G(df,pd) prop scf=tight Propenylisocyanide    0 1  C               C  1  B1  H  1  B2  2  A1  H  2  B3  1  A2  3   D1  C  2  B4  1  A3  3   D2  H  5  B5  2  A4  1   D3  H  5  B6  2  A5  1   D4  H  5  B7  2  A6  1   D5  N  1  B8  2  A7  5   D6  C  9  B9  1  A8  2   D7 Z-Propenylisocyanide E-Propenylisocyanide    B1   1.333    B2   1.087    B3   1.082    B4   1.495    B5   1.088    B6   1.091    B7   1.091    B8   1.390    B9   1.172    A1   122.7    A2   116.2    A3   126.0    A4   111.6    A5   110.3    A6   110.3    A7   122.8    A8   178.4    D1       0.0    D2   180.0    D3       0.0    D4   120.9    D5  -120.9    D6       0.0    D7   180.0    B1   1.332    B2   1.080    B3   1.083    B4   1.496    B5   1.089    B6   1.091    B7   1.091    B8   1.389    B9   1.172    A1   123.0    A2   118.5    A3   123.3    A4   111.4    A5   110.6    A6   110.6    A7   122.4    A8   177.8    D1   180.0    D2       0.0    D3       0.0    D4   120.9    D5  -120.9    D6   180.0    D7   180.0
	Table 4.  Propenylisocyanide Quartic Centrifugal Distortion Constants (kHz).  Calc = B3LYP/cc-pVTZ ____Z-Propenylisocyanide_____ ____E-Propenylisocyanide_____ Calc Expt [1] Calc Expt [1] Delta_J 2.67 3.137(12) 0.268 0.3062(12) Delta_JK - 21.1 - 22.462(29) - 14.7 - 16.322(34) Delta_K 86.8 82.81(35) 893. delta_J 0.862 1.0272(16) 0.0272 delta_K 4.68 5.311(44) - 0.380
	[1]  S.Samdal, H.Møllendal, and J.C.Guillemin, J.Phys.Chem. A 116,8833(2012).
	CH3NC		HCCNC		(CH3)3CNC		C6H5NC
	CNCN		CH3CH2NC		CH2=CHNC		CF3NC
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	Molecules/Nitrogen
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						Last Modified 3 March 2014