PM7 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 Neopentyl, anionC5H11


DHf: 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