Accuracy

isoprene    154 Isoprene

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    #  Species Formula
   144 C4B2H6C4H6B2
   145 Cyclopentadienyl, anionC5H5
   146 Cyclopentadiene (Geo)C5H6
   147 CyclopentadieneC5H6
   148 1,2-Dimethyl cyclopropeneC5H8
   149 1,4-PentadieneC5H8
   150 1,cis-3-PentadieneC5H8
   151 1,trans-3-PentadieneC5H8
   152 Bicyclo(2.1.0)-pentaneC5H8
   153 CyclopenteneC5H8
   154 Isoprene C5H8
   155 Methylene cyclobutaneC5H8
   156 Spiropentane (Geo)C5H8
   157 SpiropentaneC5H8
   158 Cyclopentyl, cationC5H9
   159 2-Methyl-2-buteneC5H10
   160 cis-2-PenteneC5H10
   161 cis-DimethylcyclopropaneC5H10
   162 CyclopentaneC5H10
   163 trans-2-PenteneC5H10
   164 IsopentaneC5H12


ΔHf: 18.0 kcal/mol,     REF: Assessment of Gaussian-3 and Density Functional Theories for a Larger Test Set" L. A. Curtiss, K. Raghavachari, P. C. Redfern, and J. A. Pople, Journal of Chemical Physics, 112, 7374 (2000).
  
 PM7
Isoprene
 H=18 HR=G3-99
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.33882391 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.46520155 +1  123.7771348 +1    0.0000000 +0     2     1     0
  C     1.33621239 +1  124.7736659 +1    0.1418437 +1     3     2     1
  C     1.49707981 +1  121.3446281 +1 -179.9896249 +1     2     1     3
  H     1.07744169 +1  123.8048374 +1   -0.0019478 +1     1     2     3
  H     1.07719502 +1  123.6063711 +1  179.9996204 +1     1     2     6
  H     1.09362408 +1  114.8981282 +1  179.9987225 +1     3     2     4
  H     1.07904860 +1  124.0570025 +1    0.0041015 +1     4     3     2
  H     1.07917409 +1  123.1481968 +1  179.9972196 +1     4     3     9
  H     1.09929554 +1  111.2009405 +1  120.0692060 +1     5     2     1
  H     1.09930184 +1  111.2155151 +1  119.8093314 +1     5     2    11
  H     1.09801175 +1  112.5444804 +1  120.0914787 +1     5     2    12