PM7 Accuracy

t-butylamine    492 t-Butylamine

(Previous)     (Back)     (Next)         Geometry predicted using PM7

   

    #  Species Formula
   482 (Z)-2-ButenenitrileC4H5N
   483 3-ButenenitrileC4H5N
   484 Pyrrole (Geo)C4H5N
   485 PyrroleC4H5N
   486 ButanenitrileC4H7N
   487 Isobutane nitrileC4H7N
   488 PyrrolidineC4H9N
   489 2-ButylamineC4H11N
   490 2-Methyl-1-propylamineC4H11N
   491 N-ButylamineC4H11N
   492 t-Butylamine C4H11N
   493 Pyridine (Geo)C5H5N
   494 PyridineC5H5N
   495 N-Methyl pyrroleC5H7N
   496 1,2,3,6-TetrahydropyridineC5H9N
   497 2-CyanobutaneC5H9N
   498 Butyl cyanideC5H9N
   499 t-ButylnitrileC5H9N
   500 CyclopentylamineC5H11N
   501 PiperidineC5H11N
   502 N-Methyl-n-butylamineC5H13N


DHf: -28.9 kcal/mol,     REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
  
 PM7
t-Butylamine
 H=-28.9 HR=C&P1970
  C    -0.01510274  1  -0.00544808  1   0.00121044  1
  C     1.53066951  1   0.00414166  1   0.01872681  1
  C     2.03853817  1   1.45663158  1   0.00336883  1
  H     3.13566237  1   1.47881305  1  -0.03880232  1
  C     2.03809853  1  -0.72201862  1   1.27684584  1
  N     2.09187082  1  -0.68890324  1  -1.16558088  1
  H     1.72465998  1   1.99607873  1   0.90124780  1
  H     1.66923547  1   2.00682939  1  -0.86702050  1
  H    -0.40822905  1  -1.02574171  1   0.00837001  1
  H    -0.40744875  1   0.50064331  1  -0.88505617  1
  H    -0.42075008  1   0.50789732  1   0.87819426  1
  H     1.72653981  1  -0.20325613  1   2.18738915  1
  H     3.13517847  1  -0.77195933  1   1.27384838  1
  H     1.66690634  1  -1.74974230  1   1.33053823  1
  H     1.83048648  1  -0.24424126  1  -2.02841799  1
  H     1.82889382  1  -1.65841285  1  -1.20113040  1