Accuracy

3,4-dihydro-1h-2-benzopyran    849 3,4-Dihydro-1H-2-benzopyran

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    #  Species Formula
   839 4-OctanoneC8H16O
   840 OctanalC8H16O
   841 1-OctanolC8H18O
   842 1-Tert-butoxybutaneC8H18O
   843 2-(1,1-Dimethylethoxy)-butaneC8H18O
   844 Di-n-butyl etherC8H18O
   845 Di-sec-butyl etherC8H18O
   846 sec-Butyl-tert-butyl etherC8H18O
   847 tert-Butyl etherC8H18O
   848 tert-Butyl isobutyl etherC8H18O
   849 3,4-Dihydro-1H-2-benzopyran C9H10O
   850 3,4-Dihydro-2H-1-benzopyranC9H10O
   851 Benzyl methyl ketoneC9H10O
   852 2(-1-Methylethyl)-phenolC9H12O
   853 2,4,6-Trimethyl phenolC9H12O
   854 3(-1-Methylethyl)-phenolC9H12O
   855 4-(-1-Methylethyl)-phenolC9H12O
   856 2,6,6-Trimethyl-2-cyclohexen-1-oneC9H14O
   857 Bicycle[3.3.1]nonan-9-one -check -3-oneC9H14O
   858 cis Octahydro-2H-inden-2-oneC9H14O
   859 trans Octahydro-2H-inden-2-oneC9H14O


ΔHf: -15.1 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-1H-2-benzopyran
 H=-15.1 HR=NIST
  C     0.00152349 +1  -0.00752428 +1   0.00111625 +1
  C     1.39297842 +1  -0.02291503 +1   0.04374118 +1
  C     2.10378516 +1   1.17652249 +1   0.01842218 +1
  C     1.42325857 +1   2.38895135 +1  -0.04963886 +1
  C     0.02731281 +1   2.40982827 +1  -0.09409180 +1
  C    -0.68243853 +1   1.20660157 +1  -0.06880254 +1
  C    -0.69775722 +1   3.71334085 +1  -0.19393461 +1
  C    -2.15557421 +1   3.54780104 +1   0.24817610 +1
  O    -2.74454121 +1   2.45987155 +1  -0.43548075 +1
  C    -2.17930198 +1   1.20694721 +1  -0.10091704 +1
  H    -0.55227775 +1  -0.94387573 +1   0.02024861 +1
  H     1.92528731 +1  -0.97026140 +1   0.09544515 +1
  H     3.19123806 +1   1.16485281 +1   0.05076985 +1
  H     1.97972092 +1   3.32336622 +1  -0.07067734 +1
  H    -0.66472883 +1   4.06377261 +1  -1.24943528 +1
  H    -0.20102391 +1   4.50149455 +1   0.40441047 +1
  H    -2.78996365 +1   4.39663601 +1  -0.06677046 +1
  H    -2.24300443 +1   3.40420069 +1   1.33894096 +1
  H    -2.57844987 +1   0.55523093 +1  -0.90624958 +1
  H    -2.59972811 +1   0.88429463 +1   0.87310354 +1