HOCH2CCCN


































Nitrogen

Nuclear Quadrupole Coupling Constants


in 4-Hydroxy-2-butynenitrile


 








 








 








Calculation of the nitrogen nqcc tensors in the gauche conformer of 4-hydroxy-2-butynenitrile was made on a molecular structure given by MP2/aug-cc-pVTZ optimization with approximate re CC and CN bond lengths.  These calculated nqcc's are given in Table 1.  Structure parameters are given in Table 2 in Z-matrix format, rotational constants in Table 3.

 








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.  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 gauche HOCH2CCCN (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 - 4.126




Xbb
2.119




Xcc
2.007




Xab
1.030




Xac
0.012




Xbc
0.017



 







RSD
0.030 (1.3 %)



 







Xxx
2.006




Xyy
2.285




Xzz - 4.291




ETA
0.0652




Øz,CN
9.13



 







 








 








 

Table 2.  4-Hydroxy-2-butynenitrile.  MP2/aug-cc-pVTZ optimized molecular structure parameters (Å and degrees).  Approximate re bond lengths are given in parentheses.
 


 C
 H,1,B1
 H,1,B2,2,A1
 C,1,B3,3,A2,2,D1,0
 C,4,B4,2,A3,1,D2,0
 C,5,B5,2,A4,1,D3,0
 N,6,B6,2,A5,1,D4,0
 O,1,B7,4,A6,2,D5,0
 H,8,B8,1,A7,4,D6,0




 B1=1.0887228
 B2=1.09324655
 B3=1.46356645      (1.4641)
 B4=1.22129006      (1.2092)
 B5=1.36999977      (1.3747)
 B6=1.17796397      (1.1610)
 B7=1.41870116
 B8=0.96373839
 A1=107.82594759
 A2=109.0209263
 A3=152.34395832
 A4=162.15016569
 A5=167.66735162
 A6=112.65092377
 A7=108.18104491
 D1=118.67912529
 D2=178.39174842
 D3=179.02568544
 D4=179.87204999
 D5=117.68665277
 D6=59.71466009


 








 














Table 3.  4-Hydroxy-2-butynenitrile.  Rotational Constants (MHz).














A
 25767



B
   1330



C
   1278










 








 








R.A.Motiyenko, L.Margulès, and J.C.Guillemin, Abstract RI02, 70th International Symposium on Molecular Spectroscopy, Champaign-Urbana, 2015.

 








 








HOCH2CN CH3CCCN HCCCN


 








 








Table of Contents




Molecules/Nitrogen




 








 













HOCH2CCCN.html






Last Modified 28 April 2015