HSCH2CN
	Nitrogen
	Nuclear Quadrupole Coupling Constants
		in Mercaptoacetonitrile
	Calculation of the nitrogen nqcc tensors in synclinal and anti-periplanar conformers of mercaptoacetonitrile was made here on molecular structures given by MP2/aug-cc-pVTZ optimization with approximate re CC and CN bond lengths.  These calculated nqcc's are shown Tables 1 and 2.    Structure parameters are given in Table 3 in Z-matrix format, rotational constants in Table 4.
	synclinal, C1					anti-periplanar, Cs
	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.  RSD is the calibration residual standard deviation of the B3PW91/6-311+G(df,pd) model for calculation of the nitrogen nqcc's.
	Table 1. Nitrogen nqcc's in synclinal HSCH2CN (MHz).  Calculation was made on a molecular structure given by MP2/aug-cc-pVTZ optimization with approximate re CC and CN bond lengths.     Calc. Expt     14N Xaa - 2.631 Xbb 0.540 Xcc 2.091 Xab 2.791 Xac 0.085 Xbc - 0.068   RSD 0.030 (1.3 %)   Xxx 2.168 Xyy 2.089 Xzz - 4.257 ETA - 0.0186 Øz,CN 0.36
	Table 2. Nitrogen nqcc's in anti-periplanar HSCH2CN (MHz).  Calculation was made on a molecular structure given by MP2/aug-cc-pVTZ optimization with approximate re CC and CN bond lengths.     Calc. Expt     14N Xaa - 2.582 Xbb 0.579 Xcc 2.002 Xab - 2.894   RSD 0.030 (1.3 %)   Xxx 2.296 Xyy 2.002 Xzz - 4.298 ETA - 0.0684 Øz,a 30.68 Øa,CN 31.01 Øz,CN   0.33
	Table 3.  Mercaptoacetonitrile.  MP2/aug-cc-pVTZ optimized molecular structure parameters (Å and degrees).  Approximate re bond lengths for CC and CN are given in parentheses.    C  C,1,R1  N,2,R2,1,A1  S,1,R3,2,A2,3,D1,0  H,4,R4,1,A3,2,D2,0  H,1,R5,4,A4,5,D3,0  H,1,R6,4,A5,5,D4,0 synclinal anti-periplanar  R1=1.45559384  (1.4565)  R2=1.17135464  (1.1564)  R3=1.82269015  R4=1.33771515  R5=1.08878958  R6=1.08749828  A1=178.72704827  A2=112.61856218  A3=95.59408626  A4=105.7297509  A5=110.60213904  D1=-68.47540547  D2=60.22473186  D3=179.86022543  D4=-63.17715493  B1=1.45532558  (1.4562)  B2=1.17076963  (1.1560)  B3=1.82951417  B4=1.33804067  B5=1.08775643  B6=1.08775643  A1=179.73463248  A2=108.40775612  A3=94.75053139  A4=109.12320984  A5=109.12320984  D1=0.  D2=180.  D3=-120.08405512  D4=120.08405512
	Table 4.  Mercaptoacetonitrile.  Rotational Constants (MHz). synclinal anti-periplanar  Calc   Expt [1]  0+  Calc   Expt A 22928. 23108.824(55) 22744. B   3126.   3105.1262(37)   3208. C   2837.   2820.4783(36)   2862.
	[1] H.Mollendal, S.Samdal, and J.-C.Guillemin, J.Phys.Chem. A 120,1992(2016),
	CH3CN		HOCH2CN		CH2SH-CH2CN
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	Molecules/Nitrogen
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						Last Modified 16 June 2016