PM7 Accuracy

t-butyl methyl ether    780 t-Butyl methyl ether

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

   

    #  Species Formula
   770 Diethyl etherC4H10O
   771 t-ButanolC4H10O
   772 C-C-C-C-C-O (Geo)C5O
   773 2,3-Dihydro-5-methyl-furanC5H8O
   774 2-EthylacroleinC5H8O
   775 3,4-Dihydro-2H-pyranC5H8O
   776 3-Penten-2-oneC5H8O
   777 CyclopentanoneC5H8O
   778 Diethyl ketoneC5H10O
   779 TetrahydropyranC5H10O
   780 t-Butyl methyl ether C5H12O
   781 Phenoxy, anionC6H5O
   782 PhenolC6H6O
   783 4-Methyl-3-penten-2-oneC6H10O
   784 CyclohexanoneC6H10O
   785 Methyl neopentyl ketoneC6H12O
   786 Di-isopropyl etherC6H14O
   787 BenzaldehydeC7H6O
   788 AnisoleC7H8O
   789 m-CresolC7H8O
   790 o-CresolC7H8O


DHf: -67.8 kcal/mol,     REF: Assessment of Gaussian-3 and Density Functional Theories for a Larger Test Set" L. A. Curtiss, K. Raghavachari, P. C. Redfern, and J. A. Pople, Journal of Chemical Physics, 112, 7374 (2000).
  
 PM7
t-Butyl methyl ether
 H=-67.8 HR=G3-99
  C    -0.00173384  1  -0.00477366  1  -0.02088782  1
  C     0.24310613  1   1.50808478  1  -0.05836886  1
  C    -1.50018301  1  -0.32297356  1  -0.05594607  1
  C     0.74001481  1  -0.70860001  1  -1.16944402  1
  O     0.61964669  1  -0.59506096  1   1.11396082  1
  C     0.16481379  1  -0.17929919  1   2.38247131  1
  H    -0.30933154  1   2.03329971  1   0.72615685  1
  H     1.30735889  1   1.73080652  1   0.08160459  1
  H    -0.06672027  1   1.93155832  1  -1.01896598  1
  H    -1.67397497  1  -1.38660377  1   0.14731881  1
  H    -2.05964291  1   0.25200791  1   0.68809757  1
  H    -1.92759710  1  -0.09532092  1  -1.03711417  1
  H     1.81832211  1  -0.51717265  1  -1.10973167  1
  H     0.60603014  1  -1.79544538  1  -1.11023167  1
  H     0.38307864  1  -0.36825072  1  -2.14380853  1
  H     0.33311397  1   0.89003649  1   2.53603714  1
  H    -0.88801092  1  -0.43469122  1   2.53082907  1
  H     0.79689055  1  -0.76289470  1   3.06543476  1