PM7 Accuracy

3,4-dihydro-2h-1-benzopyran    853 3,4-Dihydro-2H-1-benzopyran

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

   

    #  Species Formula
   843 OctanalC8H16O
   844 1-OctanolC8H18O
   845 1-Tert-butoxybutaneC8H18O
   846 2-(1,1-Dimethylethoxy)-butaneC8H18O
   847 Di-n-butyl etherC8H18O
   848 Di-sec-butyl etherC8H18O
   849 sec-Butyl-tert-butyl etherC8H18O
   850 tert-Butyl etherC8H18O
   851 tert-Butyl isobutyl etherC8H18O
   852 3,4-Dihydro-1H-2-benzopyranC9H10O
   853 3,4-Dihydro-2H-1-benzopyran C9H10O
   854 Benzyl methyl ketoneC9H10O
   855 2(-1-Methylethyl)-phenolC9H12O
   856 2,4,6-Trimethyl phenolC9H12O
   857 3(-1-Methylethyl)-phenolC9H12O
   858 4-(-1-Methylethyl)-phenolC9H12O
   859 2,6,6-Trimethyl-2-cyclohexen-1-oneC9H14O
   860 Bicycle[3.3.1]nonan-9-one -check -3-oneC9H14O
   861 cis Octahydro-2H-inden-2-oneC9H14O
   862 trans Octahydro-2H-inden-2-oneC9H14O
   863 CyclononanoneC9H16O


DHf: -19.7 kcal/mol,     REF: NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
  
 PM7
3,4-Dihydro-2H-1-benzopyran
 H=-19.7 HR=NIST
  C    -0.01297060  1  -0.00062448  1  -0.01038829  1
  C     1.37590127  1  -0.03146938  1   0.01516211  1
  C     2.10636728  1   1.15256512  1   0.13041891  1
  C     1.44857777  1   2.37777886  1   0.21614637  1
  C     0.05615250  1   2.43767696  1   0.18947127  1
  C    -0.65774090  1   1.23859166  1   0.07994859  1
  C    -0.66710531  1   3.74225211  1   0.27136611  1
  C    -2.10530154  1   3.59190150  1  -0.23959096  1
  C    -2.72561339  1   2.34454323  1   0.37930630  1
  O    -2.01448367  1   1.16398446  1   0.01392726  1
  H    -0.60211584  1  -0.90913776  1  -0.09896533  1
  H     1.89747500  1  -0.98536875  1  -0.05346046  1
  H     3.19258305  1   1.11864724  1   0.15008448  1
  H     2.02637881  1   3.29640705  1   0.30119361  1
  H    -0.13801265  1   4.52069396  1  -0.31555881  1
  H    -0.66543637  1   4.10696115  1   1.32026359  1
  H    -2.10431424  1   3.50472652  1  -1.34468409  1
  H    -2.70628862  1   4.48683648  1  -0.00005910  1
  H    -3.73681727  1   2.12627274  1  -0.01267558  1
  H    -2.75200128  1   2.39027542  1   1.48250584  1