CH3-HC=CH-CH2CN
		Nitrogen
	Nuclear Quadrupole Coupling Constants
		in trans 3-Pentenenitrile
	Calculations of the nitrogen nqcc tensors in trans 3-Pentenenitrile - syn and gauche - were made on approximate equilibrium structures, ~re given by MP2/6-311+G(3df,3pd) optimization with approximate equilibrium bond lengths.  These calculated nqcc's are compared with the experimental results [1] in Tables 1 and 2.  Structure parameters are given in Table 3,  rotational constants in Table 4.
	syn					gauche
	In Tables 1 and 2, subscripts a,b,c refer to the principal axes of the inertia tensor; x,y,z to the principal axes of the nqcc tensor.  ETA = (Xxx - Xyy)/Xzz.  Ø (degrees) is the angle between its subscripted parameters.  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 for the B3PW91/6-311+G(df,pd) model for calculation of the nitrogen  efg's/nqcc's.
	Table 1.  Nitrogen nqcc's in syn conformer of trans 3-Pentenenitrile (MHz).  Calculation was made on ~re structure.     Calc Exp [1]     14N Xaa 0.345 Xbb - 2.389 Xcc 2.044 Xab 2.899 RMS RSD 0.030 (1.3 %) Xxx 2.183 Xyy 2.044 Xzz - 4.227 ETA 0.0329 Øz,a 122.38 Øa,CN 121.82 Øz,CN     0.56
	Table 2.  Nitrogen nqcc's in gauche conformer of trans 3-Pentenenitrile (MHz).  Calculation was made on ~re structure.     Calc Exp [1]     14N Xaa - 1.604 Xbb - 0.492 Xcc 2.096 Xab - 3.093 Xac - 0.141 Xbc - 0.230 RMS RSD 0.030 (1.3 %) Xxx 2.187 Xyy 2.015 Xzz - 4.201 ETA 0.0410 Øz,CN 0.31
	Table 3. trans 3-Pentenenitrile:  MP2/6-311+G(3df,3pd) optimized structure parameters, with ~re bond lengths given in parentheses.  C  C,1,B1  C,2,B2,1,A1  C,3,B3,2,A2,1,D1,0  C,4,B4,3,A3,2,D2,0  N,5,B5,4,A4,3,D3,0  H,1,B6,2,A5,3,D4,0  H,1,B7,2,A6,3,D5,0  H,1,B8,2,A7,3,D6,0  H,2,B9,1,A8,3,D7,0  H,3,B10,2,A9,1,D8,0  H,4,B11,3,A10,2,D9,0  H,4,B12,3,A11,2,D10,0           syn  B1=1.49453231     (1.4937)  B2=1.33402785     (1.3310)  B3=1.50622949     (1.5048)  B4=1.45873679     (1.4596)  B5=1.16937136     (1.1561)  B6=1.09001956  B7=1.08833597  B8=1.09001956  B9=1.08569321  B10=1.08492096  B11=1.09170647  B12=1.09170647  A1=124.00847177  A2=125.37094748  A3=113.01656772  A4=178.74333942  A5=110.68875012  A6=111.41607157  A7=110.68875012  A8=117.2284671  A9=119.76460987  A10=110.20689354  A11=110.20689354  D1=180.  D2=0.  D3=0.  D4=-120.74815847  D5=0.  D6=120.74815847  D7=180.  D8=0.  D9=121.32542973  D10=-121.32542973 ************    C  C,1,B1  C,2,B2,1,A1  C,3,B3,2,A2,1,D1,0  C,4,B4,3,A3,2,D2,0  N,5,B5,4,A4,3,D3,0  H,1,B6,2,A5,3,D4,0  H,1,B7,2,A6,3,D5,0  H,1,B8,2,A7,3,D6,0  H,2,B9,1,A8,3,D7,0  H,3,B10,2,A9,1,D8,0  H,4,B11,3,A10,2,D9,0  H,4,B12,3,A11,2,D10,0                gauche  B1=1.49405078     (1.4933)  B2=1.33446374     (1.3314)  B3=1.50384274     (1.5026)  B4=1.46362465     (1.4643)  B5=1.16953893     (1.1562)  B6=1.09004778  B7=1.08806573  B8=1.09002679  B9=1.08633401  B10=1.08485267  B11=1.09154273  B12=1.08987698  A1=124.38081373  A2=123.31867769  A3=111.50374553  A4=178.94435196  A5=110.8571219  A6=111.18011141  A7=110.69543409  A8=117.12516833  A9=120.03398843  A10=110.78214688  A11=110.36678243  D1=179.75382728  D2=119.4984223  D3=17.41286252  D4=-120.62794703  D5=0.08998287  D6=120.64390148  D7=-179.88110429  D8=-0.57587513  D9=-120.46380133  D10=-1.44099491
	Table 4.  trans 3-Pentenenitrile, Rotational Constants (MHz).      ~re    Expt [1] syn Conformer A   8128. B   1970. C   1617. gauche Conformer A  12433. B    1507. C    1422.
	[1]  P.Mishra, S.Fritz, B.M.Hays, and T.S.Zwier, Abstract WI06, 74th ISMS, Champaign-Urbana, Illinois, 2019.
	J.R.Durig, T.K.Gounev, H.Zhen, A.Drew, S.Shen, G.A.Guirgis, J.Mol.Struct. 553,221(2000).
	4-Pentenenitrile
	Table of Contents
	Molecules/Nitrogen
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						Last Modified 24 April 2019