Accuracy

2-adamantone    870 2-Adamantone

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    #  Species Formula
   860 CyclononanoneC9H16O
   861 2,6-Dimethyl-4-heptanoneC9H18O
   862 2-NonanoneC9H18O
   863 3,3,4,4-Tetramethyl-2-pentanoneC9H18O
   864 5-NonanoneC9H18O
   865 Di-tert-butyl ketoneC9H18O
   866 1-NonanolC9H20O
   867 Amyl-t-butyl etherC9H20O
   868 Butyl 1,1-dimethylpropyl etherC9H20O
   869 4-Phenyl-3-buten-2-oneC10H10O
   870 2-Adamantone C10H14O
   871 2-Isopropyl-4-methylphenolC10H14O
   872 2-Isopropyl-5-methylphenolC10H14O
   873 2-Isopropyl-6-methylphenolC10H14O
   874 2-Methyl-5-isopropylphenolC10H14O
   875 3-Isopropyl-2-methylphenolC10H14O
   876 3-Methyl-2-isopropylphenolC10H14O
   877 3-Methyl-5-isopropylphenolC10H14O
   878 4-Isopropyl-2-methylphenolC10H14O
   879 4-Isopropyl-3-methylphenolC10H14O
   880 4-Methyl-3-isopropylphenolC10H14O


ΔHf: -55.1 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
2-Adamantone
 H=-55.1 HR=NIST
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.53825855 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.51838528 +1  107.5068287 +1    0.0000000 +0     2     1     0
  C     1.51851443 +1  114.2066253 +1   59.4855468 +1     3     2     1
  C     1.53802791 +1  107.5520388 +1  -59.4929488 +1     4     3     2
  C     1.54143592 +1  109.6750971 +1  -58.1455011 +1     1     2     3
  C     1.53793530 +1  110.2808206 +1  117.0785811 +1     2     1     3
  C     1.54010334 +1  109.4409022 +1  -59.1447342 +1     6     1     2
  C     1.53814774 +1  107.6010699 +1  118.8171363 +1     4     3     5
  C     1.54146113 +1  109.6801699 +1  -58.0662520 +1     9     4     3
  H     1.10458998 +1  109.9788736 +1 -121.4307730 +1     1     2     6
  H     1.10510193 +1  110.3520124 +1 -116.6871059 +1     1     2    11
  H     1.11261195 +1  110.4083246 +1  122.3230917 +1     2     1     7
  O     1.20247543 +1  122.8926488 +1 -179.9040000 +1     3     2     4
  H     1.10513417 +1  110.3451810 +1  179.1735819 +1     7     2     1
  H     1.11269749 +1  110.4461957 +1  120.6010354 +1     4     3     9
  H     1.10516221 +1  110.3435182 +1  -63.7554159 +1     5     4     3
  H     1.10453462 +1  110.0229583 +1 -116.7395591 +1     5     4    17
  H     1.11257117 +1  109.4350482 +1 -120.0434079 +1     6     1     8
  H     1.10458092 +1  109.9992981 +1 -116.6992051 +1     7     2    15
  H     1.10396529 +1  110.2156471 +1  -61.5741104 +1     8     6     1
  H     1.10401063 +1  110.2081753 +1 -116.8060430 +1     8     6    21
  H     1.10462044 +1  109.9911533 +1 -121.4378164 +1     9     4    10
  H     1.10513056 +1  110.3580615 +1 -116.6970212 +1     9     4    23
  H     1.11261295 +1  109.4416533 +1 -179.2000055 +1    10     9     4