NC-CH2CH2CH2-CN
		Nitrogen
	Nuclear Quadrupole Coupling Constants
		in Glutaronitrile
			(Pentanedinitrile)
	Calculations of the nitrogen nqcc tensors in both GG and GT conformers of glutaronitrile were made on approximate equilibrium structures (~re) given by MP2/aug-cc-pVTZ optimization with empirically corrected CC and CN bond lengths.   These calculated nqcc's for GG are given in Table 1, and for GT are compared with the experimental results of Hays, et al. [1] in Tables 2 -3.  Structure parameters are given in Table 4, rotational constants in Table 5.
	GG Conformer					GT Conformer
	In Tables 1 - 3, 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 GG-Glutaronitrile (MHz).  Calculation was made on ~re molecular strcuture.     Calc Expt.     14N Xaa - 0.282 Xbb - 0.006 Xcc 0.288 Xab +/- 2.190 Xac - 2.192 Xbc +/- 2.012 RMS RSD 0.030 (1.3 %) Xxx 2.231 Xyy 2.046 Xzz - 4.277 ETA - 0.0434 Øz,CN 0.73
	Table 2.  Nitrogen nqcc's in GT-Glutaronitrile (MHz).  Calculation was made on ~re molecular strcuture.     Calc Expt. [1]     14N (G) Xaa 0.681 0.559(26) Xbb - 2.675 - 2.540(21) * Xcc 1.994 1.981(21) * Xab 2.732 Xac 0.382 Xbc - 0.602 RMS 0.105 (6.2 %) RSD 0.030 (1.3 %) Xxx 2.219 Xyy 2.064 Xzz - 4.284 ETA - 0.0363 Øz,CN 0.59
	* Derived here from  and Xaa and Xbb - Xcc = -4.5220(332) MHz.
	Table 3.  Nitrogen nqcc's in GT-Glutaronitrile (MHz).  Calculation was made on ~re molecular strcuture.     Calc Expt. [1]     14N (T) Xaa - 3.702 - 3.6501(153) Xbb 2.086 2.0580(172) * Xcc 1.616 1.5920(172) * Xab - 0.380 Xac - 1.760 Xbc - 0.186 RMS 0.037 (1.5 %) RSD 0.030 (1.3 %) Xxx 2.200 Xyy 2.059 Xzz - 4.259 ETA - 0.0329 Øz,CN 0.45
	* Derived here from  and Xaa and Xbb - Xcc = 0.4660(308) MHz.
	Table 4.  Glutaronitrile: MP2/aug-cc-pVTZ optimized GG and GT structure parameters, with approximate equilibrium bond lengths (~re) given in parentheses.   C   C,1,B1   H,1,B2,2,A1   H,1,B3,2,A2,3,D1,0   C,2,B4,1,A3,3,D2,0   H,2,B5,1,A4,5,D3,0   H,2,B6,1,A5,5,D4,0   H,5,B7,2,A6,1,D5,0   H,5,B8,2,A7,1,D6,0   C,1,B9,2,A8,5,D7,0   N,10,B10,1,A9,2,D8,0   C,5,B11,2,A10,1,D9,0   N,12,B12,5,A11,2,D10,0  C  C,1,B1  H,1,B2,2,A1  H,1,B3,2,A2,3,D1,0  C,2,B4,1,A3,4,D2,0  H,2,B5,1,A4,5,D3,0  H,2,B6,1,A5,5,D4,0  H,5,B7,2,A6,1,D5,0  H,5,B8,2,A7,1,D6,0  C,1,B9,2,A8,5,D7,0  N,10,B10,2,A9,1,D8,0  C,5,B11,2,A10,1,D9,0  N,12,B12,2,A11,1,D10,0 GG Conformer GT Conformer  B1=1.5312203       (1.5287)  B2=1.0896688  B3=1.09160952  B4=1.5312203       (1,5287)  B5=1.08985667  B6=1.08985667  B7=1.0896688  B8=1.09160952  B9=1.46011            (1.4894)  B10=1.17110199    (1.1562)  B11=1.46011          (1.4894)  B12=1.17110199    (1.1562)  A1=110.4237506  A2=110.33314587  A3=112.18925853  A4=108.57702509  A5=109.70445367  A6=110.4237506  A7=110.33314587  A8=110.83051949  A9=176.95283142  A10=110.83051949  A11=176.95283142  D1=118.92909051  D2=-179.26287149  D3=121.41507607  D4=-120.76614775  D5=-179.26287149  D6=-60.33378098  D7=60.0544048  D8=-5.78087694  D9=60.0544048  D10=-5.7808769  B1=1.53016699       (1.5277)  B2=1.09140582  B3=1.0915984  B4=1.53078065       (1.5283)  B5=1.08981648  B6=1.0897515  B7=1.08981365  B8=1.09129662  B9=1.45846203        (1.4592)  B10=1.17070468      (1.1560)  B11=1.46038574      (1.4610)  B12=1.17102393      (1.1562)  A1=110.30300781  A2=110.40097774  A3=111.43676815  A4=109.46127176  A5=109.74867365  A6=110.31412432  A7=110.47976068  A8=111.13924709  A9=178.11626844  A10=111.38823056  A11=177.52904259  D1=118.63284626  D2=-60.91906566  D3=121.62263973  D4=-120.49807271  D5=179.92830434  D6=-61.40549905  D7=178.24716218  D8=-8.3079948  D9=59.11430996  D10=-14.50804825
	Table 5.  Glutaronitrile:  Rotational Constants (MHz).     ~re    Expt. [1] GG Conformer A   4565. 4756.1343(39) B   1634. 1582.8040(48) C   1479. 1449.29077(259) GT Conformer A   7299. 7349.2634(57) B   1228. 1207.02006(228) C   1105. 1088.74492(204)
	[1] B.M.Hays, D.Mehta-Hurt, K.M.Jawad, A.O.Hernandez-Castillo, C.Abeysekera, D.Zhang, and  T.S.Zwier, Abstract WC01, 72nd ISMS, Champaign-Urbana, Illinois, 2017.
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						Last Modified 22 Aug 2017