PM7 Accuracy

t-butanol    771 t-Butanol

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    #  Species Formula
   761 FuranC4H4O
   762 Furan (Geo)C4H4O
   763 2,3-DihydrofuranC4H6O
   764 CrotonaldehydeC4H6O
   765 Divinyl etherC4H6O
   766 ButanalC4H8O
   767 IsobutanalC4H8O
   768 Methyl ethyl ketoneC4H8O
   769 TetrahydrofuranC4H8O
   770 Diethyl etherC4H10O
   771 t-Butanol C4H10O
   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 etherC5H12O
   781 Phenoxy, anionC6H5O


DHf: -74.7 kcal/mol,     REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
  
 PM7
t-Butanol
 H=-74.7 HR=C&P1970
  O     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.42036431  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.53001885  1  103.6763486  1    0.0000000  0     2     1     0
  C     1.53308182  1  108.8868271  1  119.2646526  1     2     1     3
  C     1.53309155  1  108.8836330  1 -119.2596077  1     2     1     3
 XX     1.00000000  0  126.4000000  0    0.0000000  0     3     2     1
 XX     1.00000000  0  126.4000000  0    0.0000000  0     4     2     1
 XX     1.00000000  0  126.4000000  0    0.0000000  0     5     2     1
  H     1.09251489  1  111.6985705  1  179.9727461  1     3     2     1
  H     1.09759585  1   53.2958952  1   89.9430531  1     3     6     2
  H     1.09761742  1   53.2447705  1  -89.9126752  1     3     6     2
  H     1.09423929  1  111.3915595  1 -175.0701522  1     4     2     1
  H     1.09742355  1   50.4254456  1   87.4781572  1     4     7     2
  H     1.09388340  1   56.9280202  1  -94.1043524  1     4     7     2
  H     1.09423877  1  111.3883982  1  175.0537980  1     5     2     1
  H     1.09388426  1   56.9457782  1   94.1142480  1     5     8     2
  H     1.09739399  1   50.4059212  1  -87.4812521  1     5     8     2
  H     0.97229400  1  111.3735638  1  179.9728381  1     1     2     3