H2C=C=O




 





 





 






Oxygen


Nuclear Quadrupole Coupling Constants


in Ketene


 








 








 









 




Table 1.  17O nqcc's in Ketene (MHz).  Calculation was made on the semi-experimental equilibrium structure of Guarnieri [1].

 





i j
  Xij







  Experimental [2] aa - 1.534(54)

 




  B1B95/6-311++G(3df,3p) aa - 1.567

  bb - 4.462


cc
6.028

 




  B1LYP/6-311++G(3df,3p) aa - 1.571


bb - 4.489


cc
6.060

 




  B3LYP/6-311++G(3df,3p) aa - 1.569


bb - 4.462


cc
6.031

 




  MP4(SDQ)/6-311++G(3df,3pd) aa - 1.348


bb - 5.007


cc
6.355

 





 

 





 









 




Table 2.  17O nqcc's in Ketene (MHz).  Calculation was made on the substitution structure of Guarnieri and Huckauf [2].

 





i j
  Xij







  Experimental [2] aa - 1.534(54)

 




  B1B95/6-311++G(3df,3p) aa - 1.599

  bb - 4.447


cc
6.046

 




  B1LYP/6-311++G(3df,3p) aa - 1.604


bb - 4.474


cc
6.078

 




  B3LYP/6-311++G(3df,3p) aa - 1.601


bb - 4.447


cc
6.049

 




  MP4(SDQ)/6-311++G(3df,3pd) aa - 1.383


bb - 4.979


cc
6.362

 





 








 












Table 3.  Ketene. Molecular structure parameters, re [1] and rs [2] (Å and degrees).
 




re [1] rs [2]





OC 1.1607(6) 1.1619

CC 1.3122(6) 1.3138

CH 1.0763(1) 1.07954

CCH 119.115(11)

HCH
122.127


 








 








[1] A.Guarnieri, J.Demaison, and H.D.Rudolph, J.Mol.Struct. 969,1(2010).

[2] A.Guarnieri and A.Huckauf, Z.Naturforsch. 56a,440(2001).

 








 








H2CO HNCO OCO OCS

 








 








Table of Contents




Molecules/Oxygen




 








 













H2CCO.html






Last Modified 30 Nov 2009