cyclic-CH2CH2CHNC
	Nitrogen
	Nuclear Quadrupole Coupling Constants
		in Cyclopropylisocyanide
	Calculation of the nitrogen nqcc's in cyclopropylisocyanide was made on molecular structures obtained by PBE1PBE/6-31G(3d,3p) and BPE1BPE/6-311+G(3d,3p) optimization.  These are compared with the experimental nqcc's [1] 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.  The nqcc y-axis is chosen coincident with the inertia b-axis, these are perpendicular to the molecular plane.  Ø (degrees) is the angle between its subscripted parameters.  ETA = (Xxx - Xyy)/Xzz.
	RMS is the root mean square difference between calculated and experimental diagonal nqcc's (percentage of the average of the magnitudes of the experimental nqcc's).  RSD is the calibration residual standard deviation of the B3PW91/6-311+G(df,pd) model for calculation of the nitrogen efg's/nqcc's.
	Table 1.  14N nqcc's in Cyclopropylisocyanide (MHz).  Calculation was made on (1) PBE1PBE/6-31G(3d,3p) and (2) PBE1PBE/6-311+G(3d,3p) optimized structures.     Calc (1) Calc (2) Expt. [1]     Xaa 0.337 0.323 0.331(3) Xbb - 0.098 - 0.092 - 0.138(9) Xcc - 0.239 - 0.231 - 0.204(9) |Xac| 0.286 0.279   RMS 0.027 (12. %) 0.026 (12. %) RSD 0.030 (1.3 %) 0.030 (1.3 %)   Xxx - 0.357 - 0.347 Xyy - 0.098 - 0.092 Xzz 0.455 0.439 ETA - 0.568 - 0.580 Øz,a 22.42 22.60 Øa,NC 18.69 18.74 Øz,NC   3.72   3.86
	Table 2.  Molecular optimized structure parameters: ropt(1) = PBE1PBE/6-31G(3d,3p) and ropt (2) = PBE1PBE/6-311+G(3d,3p) (Å and degrees).    C  C,1,B1  C,1,B2,2,A1  H,1,B3,2,A2,3,D1,0  H,2,B4,1,A3,3,D2,0  H,3,B5,1,A4,2,D3,0  H,2,B6,1,A5,3,D4,0  H,3,B7,1,A6,2,D5,0  N,1,B8,2,A7,3,D6,0  C,9,B9,1,A8,3,D7,0    ropt(1)    ropt(2)  B1=1.50239231  B2=1.50239231  B3=1.0845076  B4=1.08353945  B5=1.08353945  B6=1.08384192  B7=1.08384192  B8=1.39368335  B9=1.17143198  A1=59.77857918  A2=118.30324052  A3=116.54823659  A4=116.54823659  A5=117.06634501  A6=117.06634501  A7=118.86929516  A8=179.62391104  D1=108.03074862  D2=108.30484966  D3=-108.30484966  D4=-109.5097824  D5=109.5097824  D6=-108.4750738  D7=145.31636934  B1=1.50163845  B2=1.50163845  B3=1.0819369  B4=1.0810289  B5=1.0810289  B6=1.0815039  B7=1.0815039  B8=1.39328142  B9=1.16702295  A1=59.83136681  A2=118.32297758  A3=116.50054017  A4=116.50054017  A5=116.98277346  A6=116.98277346  A7=118.80827445  A8=179.64641339  D1=108.06605261  D2=108.22103568  D3=-108.22103568  D4=-109.43614583  D5=109.43614583  D6=-108.44724993  D7=145.30785944
	[1] E.Fliege, H.Dreizler, and R.Schwarz, J.Mol.Struct. 97,229(1983).
	CH3CH2NC		CH3NC		CF3NC		HCCNC
	(CH3)3CNC		C6H5NC		CNCN		HNC
	CH2=CHNC
	Table of Contents
	Molecules/Nitrogen
						CH2CH2CHNC.html
						Last Modified 5 June 2016