Accuracy

t-butanol    768 t-Butanol

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    #  Species Formula
   758 FuranC4H4O
   759 Furan (Geo)C4H4O
   760 2,3-DihydrofuranC4H6O
   761 CrotonaldehydeC4H6O
   762 Divinyl etherC4H6O
   763 ButanalC4H8O
   764 IsobutanalC4H8O
   765 Methyl ethyl ketoneC4H8O
   766 TetrahydrofuranC4H8O
   767 Diethyl etherC4H10O
   768 t-Butanol C4H10O
   769 C-C-C-C-C-O (Geo)C5O
   770 2,3-Dihydro-5-methyl-furanC5H8O
   771 2-EthylacroleinC5H8O
   772 3,4-Dihydro-2H-pyranC5H8O
   773 3-Penten-2-oneC5H8O
   774 CyclopentanoneC5H8O
   775 Diethyl ketoneC5H10O
   776 TetrahydropyranC5H10O
   777 t-Butyl methyl etherC5H12O
   778 Phenoxy, anionC6H5O


ΔHf: -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