CH3N=S=O











































Nitrogen


Nuclear Quadrupole Coupling Constants


in N-Methylsulfinylamine


 








 








 

 





Calculation of the 14N nqcc tensor in CH3N=S=O was made here on ropt molecular structures given by B3LYP/cc-pVTZ and MP2/6-311+G(3df,3pd) optimization.  These calculated nqcc's are compared in Table 1 with the experimental nqcc's of Meyer and Stahl [1].  Structure parameters in Z-matrix format 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; x,y,z to the principal axes of the nqcc tensor.  Ø (degrees) is the angle between its subscripted parameters.  ETA = (Xxx - Xyy)/Xzz.

RMS is the root mean square difference between calculated and experimental diagonal nqcc's.  RSD is the calibration residual standard deviation of the B3PW91/6-311+G(df,pd) model for calculation of nitrogen efg's/nqcc's.

 








 








 








Table 1.  14N nqcc's in CH3N=S=O (MHz).  Calculation was made on the B3LYP/cc-pVTZ and MP2/6-311+G(3df,3pd) ropt structures.
 










Calc /B3LYP
Calc /MP2
Expt. [1]
 








Xaa
1.079
1.057
0.8425(13)

Xbb -
 3.028
 -
 2.940
 -
 2.7586(21)

Xcc
1.949
1.883
1.9161(21)

|Xab|
1.661
1.601
1.705(37)










RMS
0.208 (11. %)
0.163 (8.9 %)



RSD
0.030 (1.3 %)
0.030 (1.3 %)












Xxx
1.667
1.620



Xyy
1.949
1.883



Xzz -
 3.616
 -
 3.502



ETA
0.0781
0.0751



Øz,a
70.52
70.65



Øa,N=S







Øz,N=S

















 








 







 
 


Table 2. CH3N=S=O.  B3LYP/cc-pVTZ and MP2/6-311+G(3df,3pd) ropt structure parameters (Å and degrees).





 O
 S,1,B1
 N,2,B2,1,A1
 C,3,B3,2,A2,1,D1,0
 H,4,B4,3,A3,2,D2,0
 H,4,B5,3,A4,2,D3,0
 H,4,B6,3,A5,2,D4,0





B3LYP/cc-pVTZ
 MP2/6-311+G(3df,3pd)





 B1=1.47435659
 B2=1.52811693
 B3=1.45421329
 B4=1.0900468
 B5=1.09120914
 B6=1.09120914
 A1=119.12272485
 A2=123.74841139
 A3=113.42654892
 A4=108.27609208
 A5=108.27609208
 D1=0.
 D2=0.
 D3=122.09608931
 D4=-122.09608931
  B1=1.46472639
 B2=1.52524847
 B3=1.4584647
 B4=1.08933913
 B5=1.08749048
 B6=1.08749048
 A1=120.35306666
 A2=123.14873693
 A3=112.898929
 A4=108.07914035
 A5=108.07914035
 D1=0.
 D2=0.
 D3=121.63925588
 D4=-121.63925588







 








 



Table 3. CH3N=S=O.  Rotational Constants (MHz).  B3LYP/cc-pVTZ and MP2/6-311+G(3df,3pd) ropt structures.







B3LYP
  MP2
Expt [1]






A
  15785
 15983
15946.41(35)

B
    4934
   4928
   4994.349(33)

C
    3848
   3857
   3890.833(21)


 


















[1] M.Meyer and W.Stahl, J.Mol.Spectrosc. 154,443(1992).

 








 








HN=S=O




 








 








Table of Contents




Molecules/Nitrogen




 








 













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Last Modified 26 Feb 2014