HCCCH(OH)CN
	Nitrogen
	Nuclear Quadrupole Coupling Constants
		in  2-Hydroxy-3-Butynenitrile
	Calculation of the nitrogen nqcc tensor in 2-hydroxy-3-butynenitrile was made here on an approximate equilibrium molecular structure given by MP2/aug-cc-pVTZ optimization with empirically corrected equilibrium bond lengths. These tensors are given in Table 1.  Structure parameters are given in Table 2, rotational constants in Table 3.
	In Table 1, subscripts a,b,c refer to the principal axes of the inertia tensor, subscripts x,y,z to the principal axes of the nqcc tensor.  Ø (degrees) is the angle between its subscripted parameters. ETA = (Xxx - Xyy)/Xzz.
	RSD is the residual standard deviation of calibration of the B3PW91/6-311+G(df,pd) model for calculation of the efg's/nqcc's.
	Table 1. Nitrogen nqcc tensors in 2-Hydroxy-3-Butynenitrile (MHz).     Calc. Expt.     14N Xaa - 2.198 Xbb 0.349 Xcc 1.849 Xab 2.799 Xac 1.167 Xbc - 1.024   RSD 0.030 (1.3 %)   Xxx 2.415 Xyy 1.964 Xzz - 4.379 ETA - 0.103 Øz,CN   0.08
	Table 2.  2-Hydroxy-3-Butynenitrile  MP2/aug-cc-pVTZ molecular structure parameters (Å and degrees).  Approximate equilibrium bond lengths are given in parentheses.      C  C,1,B1  C,2,B2,1,A1  C,3,B3,2,A2,1,D1,0  H,4,B4,3,A3,2,D2,0  N,1,B5,2,A4,3,D3,0  H,2,B6,3,A5,4,D4,0  O,2,B7,7,A6,3,D5,0  H,8,B8,2,A7,7,D6,0  B1=1.47807948   (1.4779)  B2=1.46429124   (1.4648)  B3=1.21430011   (1.2036)  B4=1.06253658  B5=1.17125774   (1.1564)  B6=1.09060778  B7=1.41608863  B8=0.96580453  A1=109.68500429  A2=178.29914881  A3=179.54935389  A4=178.76432027  A5=109.51795514  A6=105.34563936  A7=107.83134871  D1=-102.11265018  D2=-162.06748814  D3=118.01128718  D4=139.85653695  D5=121.8586961  D6=-173.72788952
	Table 3.  2-Hydroxy-3-Butynenitrile.  Rotational Constants (MHz).  ropt = MP2/aug-cc-pVTZ optimization with approximate equilibrium bond lengths. Calc. ropt    Expt. [1] A   5731.0 5756.892(46) B   2894.4 2874.2429(40) C   2043.6 2031.8990(50)
	[1] H.Møllendal, S.Samdal, and J.-C.Guillemin, J.Phys.Chem. A 119,634(2015).
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	Molecules/Nitrogen
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						Last Modified 13 Feb 2015