Accuracy

1,4-pentadiene     82 1,4-Pentadiene

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    #  Species Formula
    72 Isobutyl, cationC4H9
    73 IsobutylC4H9
    74 n-Butane (Geo)C4H10
    75 Isobutane (Geo)C4H10
    76 IsobutaneC4H10
    77 n-Butane, transC4H10
    78 Cyclopentadienyl, anionC5H5
    79 Cyclopentadiene (Geo)C5H6
    80 CyclopentadieneC5H6
    81 1,2-Dimethyl cyclopropeneC5H8
    82 1,4-Pentadiene C5H8
    83 Bicyclo(2.1.0)-pentaneC5H8
    84 1,cis-3-PentadieneC5H8
    85 CyclopenteneC5H8
    86 1,trans-3-PentadieneC5H8
    87 IsopreneC5H8
    88 Methylene cyclobutaneC5H8
    89 Spiropentane (Geo)C5H8
    90 SpiropentaneC5H8
    91 Cyclopentyl, cationC5H9
    92 2-Methyl-2-buteneC5H10


ΔHf: 25.3 kcal/mol,     REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
  

1,4-Pentadiene
 HR=C&P1970 H=25.3
  C     0.00200550 +1  -0.01250694 +1  -0.04415683 +1
  C     1.31958202 +1  -0.08135548 +1  -0.23013600 +1
  C     2.21830909 +1   1.11508056 +1  -0.18320193 +1
  C     3.20285991 +1   1.09140359 +1  -1.31075892 +1
  C     4.48796055 +1   1.41012426 +1  -1.16344743 +1
  H    -0.53603380 +1   0.90329493 +1   0.13963506 +1
  H    -0.64466830 +1  -0.87565897 +1  -0.06218686 +1
  H     1.82915969 +1  -1.02653360 +1  -0.41740885 +1
  H     2.73203940 +1   1.14508214 +1   0.80417083 +1
  H     1.63559344 +1   2.06256615 +1  -0.23000845 +1
  H     2.78431463 +1   0.80432720 +1  -2.27562776 +1
  H     5.19550688 +1   1.41150934 +1  -1.97784418 +1
  H     4.93665142 +1   1.69422766 +1  -0.22499057 +1