CH3CNO


























 









Nitrogen


Nuclear Quadrupole Coupling Constants


in Acetonitrile-N-Oxide



 








 


 





 








   







Table 1.  Nitrogen nqcc's in CH3CNO (MHz). 


   








Calc

Expt/Ref

   







14N eQq
0.579

0.495  [1]







0.490  [2]


 








 








 








 


 
Table 2.  CH3CNO Structure parameters, heavy atom rs [1] with CH and CCH given by MP2/aug-cc-pVTZ optimization.
 





CC
1.442(1)



CN
1.169(2)



NO
1.217(1)



CH
1.0886



CCH
110.42



 








 








[1] H.K.Bodenseh and K.Morgenstern, Z.Naturforsch. 25 A,150(1970).


[2] P.B.Blackburn, R.D.Brown, F.R.Burden, J.G.Crofts, and I.R.Gillard, Chem.Phys.Lett. 7(1),102(1970).


 








 









HCNO





 








 








Table of Contents




Molecules/Nitrogen




 








 













CH3CNO.html






Last Modified 1 Sept 2014