Accuracy

adamantane    297 Adamantane

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

    

    #  Species Formula
   287 TetralinC10H12
   288 (1-Methylpropyl) benzeneC10H14
   289 (2-Methylpropyl) benzeneC10H14
   290 1,2,3,4-Tetramethyl benzeneC10H14
   291 1,2,3,4-TetramethylfulveneC10H14
   292 1,2,3,5-Tetramethyl benzeneC10H14
   293 1,2,4,5-Tetramethyl benzeneC10H14
   294 tert-Butyl benzeneC10H14
   295 TetrahydrotriquinaceneC10H14
   296 1,2,3,4,5-Pentamethyl-1,3-cyclopentadieneC10H16
   297 Adamantane C10H16
   298 CampheneC10H16
   299 PerhydrotriquinaceneC10H16
   300 1-Methyl-4-(1-methylethyl)-cyclohexeneC10H18
   301 4-Methyl-1-(1-methylethyl)-cyclohexeneC10H18
   302 cis-DecalinC10H18
   303 Spiro(4-5)decaneC10H18
   304 trans-DecalinC10H18
   305 (E)-2,2,5,5-Tetramethyl-3-hexeneC10H20
   306 (Z)-2,2,5,5-Tetramethyl-3-hexeneC10H20
   307 1-DeceneC10H20


ΔHf: -31.9 kcal/mol,     REF: Average value from two determinations: M. Mansson, N. Rapport, E. F. Westrum, J. Am. Chem. Soc., 92, 7296 (1970); R. S. Butler, A. S. Carson, P. G. Laye, W. V. Steele, J. Chem. Thermodyn. 3, 277 (1971).
I.P.: 9.6 eV,     REF: R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
  
 PM7
Adamantane
 HR=MRBS7071 H=-31.9 I=9.6 IR=LLNBS82
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     2.51727918 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     2.51739004 +1   59.9929266 +1    0.0000000 +0     2     1     0
  C     2.51725718 +1   59.9990370 +1   70.5334899 +1     3     2     1
  C     1.54041034 +1   89.9488420 +1  -89.9688801 +1     4     3     2
  C     1.54046014 +1   89.9536614 +1   89.9692999 +1     2     1     3
  C     1.54060815 +1   89.9435705 +1  -19.4447230 +1     2     1     3
  C     1.54051256 +1   89.9637353 +1   19.4340111 +1     1     2     3
  C     1.54063800 +1   35.2106749 +1  144.7221811 +1     4     3     2
  C     1.54056146 +1   35.2284885 +1 -144.7291420 +1     2     1     3
  H     1.10345999 +1  110.2009558 +1 -121.4528159 +1     9     4     3
  H     1.10345820 +1  110.1908274 +1  121.4350836 +1     9     4     3
  H     1.10343663 +1  110.2038754 +1 -121.4504689 +1    10     2     1
  H     1.10343857 +1  110.1976905 +1  121.4444179 +1    10     2     1
  H     1.10346017 +1  110.2139451 +1  151.4396191 +1     5     4     3
  H     1.10345367 +1  110.2228647 +1  -91.4343867 +1     5     4     3
  H     1.10349139 +1  110.2137675 +1 -151.4286700 +1     6     2     1
  H     1.10344094 +1  110.2066150 +1   91.4522552 +1     6     2     1
  H     1.10348389 +1  110.1995341 +1  151.4415169 +1     7     2     1
  H     1.10342784 +1  110.1961589 +1  -91.4508881 +1     7     2     1
  H     1.10346259 +1  110.2096414 +1   91.4400859 +1     8     1     2
  H     1.10345107 +1  110.2104105 +1 -151.4442385 +1     8     1     2
  H     1.11212094 +1  144.7163541 +1  144.7367139 +1     1     2     3
  H     1.11204348 +1  144.7326814 +1 -144.6797952 +1     2     1     3
  H     1.11208131 +1  144.7212997 +1 -144.7799554 +1     3     2     1
  H     1.11213001 +1  144.7036405 +1  144.7391666 +1     4     3     2