Accuracy

isoprene     87 Isoprene

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

    

    #  Species Formula
    77 n-Butane, transC4H10
    78 Cyclopentadienyl, anionC5H5
    79 Cyclopentadiene (Geo)C5H6
    80 CyclopentadieneC5H6
    81 1,2-Dimethyl cyclopropeneC5H8
    82 1,4-PentadieneC5H8
    83 Bicyclo(2.1.0)-pentaneC5H8
    84 1,cis-3-PentadieneC5H8
    85 CyclopenteneC5H8
    86 1,trans-3-PentadieneC5H8
    87 Isoprene C5H8
    88 Methylene cyclobutaneC5H8
    89 Spiropentane (Geo)C5H8
    90 SpiropentaneC5H8
    91 Cyclopentyl, cationC5H9
    92 2-Methyl-2-buteneC5H10
    93 cis-2-PenteneC5H10
    94 cis-DimethylcyclopropaneC5H10
    95 CyclopentaneC5H10
    96 trans-2-PenteneC5H10
    97 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).
  

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