PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

cis-decalin    304 cis-Decalin

(Previous)     (Back)     (Next)        

   

    #  Species Formula
   294 1,2,3,5-Tetramethyl benzeneC10H14
   295 1,2,4,5-Tetramethyl benzeneC10H14
   296 tert-Butyl benzeneC10H14
   297 TetrahydrotriquinaceneC10H14
   298 1,2,3,4,5-Pentamethyl-1,3-cyclopentadieneC10H16
   299 AdamantaneC10H16
   300 CampheneC10H16
   301 PerhydrotriquinaceneC10H16
   302 1-Methyl-4-(1-methylethyl)-cyclohexeneC10H18
   303 4-Methyl-1-(1-methylethyl)-cyclohexeneC10H18
   304 cis-Decalin C10H18
   305 Spiro(4-5)decaneC10H18
   306 trans-DecalinC10H18
   307 (E)-2,2,5,5-Tetramethyl-3-hexeneC10H20
   308 (Z)-2,2,5,5-Tetramethyl-3-hexeneC10H20
   309 1-DeceneC10H20
   310 Butyl cyclohexaneC10H20
   311 Pentyl cyclopentaneC10H20
   312 2,2,5,5-TetramethylhexaneC10H22
   313 3,3,4,4-TetramethylhexaneC10H22
   314 n-DecaneC10H22


ΔHf: -40.5 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
cis-Decalin
 H=-40.45 HR=NIST
  C    -0.00657166 +1   0.00831360 +1  -0.00443497 +1
  C     1.46122718 +1  -0.04404387 +1   0.49424895 +1
  C    -0.31906853 +1   1.35363638 +1  -0.68549953 +1
  C     0.86868291 +1   1.81492986 +1  -1.53583320 +1
  C     2.09261579 +1   2.12145053 +1  -0.65568486 +1
  C     2.04100454 +1   1.36679613 +1   0.68131610 +1
  C     1.57643272 +1  -0.83484428 +1   1.81083640 +1
  C     0.65839658 +1  -2.06113074 +1   1.78274230 +1
  C    -0.82120669 +1  -1.64263361 +1   1.73347745 +1
  C    -0.99788982 +1  -0.23500573 +1   1.14440581 +1
  H    -0.13779564 +1  -0.80673182 +1  -0.75626815 +1
  H     2.06420305 +1  -0.56723520 +1  -0.28582396 +1
  H    -1.22428057 +1   1.25587563 +1  -1.31059263 +1
  H    -0.55460320 +1   2.12373234 +1   0.07239382 +1
  H     1.11972892 +1   1.03187669 +1  -2.27526931 +1
  H     0.59053271 +1   2.70816278 +1  -2.12346961 +1
  H     2.15592555 +1   3.20760698 +1  -0.46039614 +1
  H     3.01676257 +1   1.85812392 +1  -1.20161209 +1
  H     1.42675844 +1   1.92861989 +1   1.40906487 +1
  H     3.05339236 +1   1.30671343 +1   1.11937227 +1
  H     1.31031138 +1  -0.19103910 +1   2.66975800 +1
  H     2.62441578 +1  -1.14310199 +1   1.97332190 +1
  H     0.90320116 +1  -2.68736664 +1   0.90481994 +1
  H     0.84336790 +1  -2.69503716 +1   2.66804020 +1
  H    -1.39527372 +1  -2.37512938 +1   1.13717036 +1
  H    -1.25665723 +1  -1.67248009 +1   2.74877054 +1
  H    -2.03494789 +1  -0.10299312 +1   0.78751449 +1
  H    -0.84757080 +1   0.52622774 +1   1.93218296 +1