hc5 - Cyclobutadiene TS      4 hc5 - Cyclobutadiene TS

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

    

    #  Species Formula
    45 EP(-) plus CH3O(-) TSC3H7O5P
    46 REP(-) plus CH3O(-) TSC5H9O6P
    47 HClH TSH2Cl
    48 CH3 plus FCl - CH3F plus Cl TSCH3FCl
    49 F - CH3 - Cl(-) TS, forward reactionCH3FCl
    50 FCH3Cl TS 1CH3FCl
    51 Cl-CH3-Cl (-) TSCH3Cl2
     1 H plus C2H4 - CH3CH2 TSC2H5
     2 CH3 plus C2H4 - CH3CH2CH2 TSC3H7
     3 hc1 - Ring-opening cyclobutene TSC4H6
     4 hc5 - Cyclobutadiene TS C5H6
     5 hc4 - Pentadiene TSC5H8
     6 hc2 - Hexatriene to cyclohexadiene TSC6H8
     7 hc7 - Ethylene plus butadiene Diels-Alder TSC6H10
     8 hc6 - 1,5 Hexadiene TSC6H10
     9 hc8 - Cyclobutadiene plus ethylene TSC7H10
    10 hc3 - Dimethylene to cyclobuta - benzene TSC8H8
    11 hc10 - Cyclonona-1,4,7-triene TSC9H12
    12 hc9 - Two cyclopentadiene TSC10H12
    13 hc11 - Cycloduodeca-1,5,9-triene TSC12H18
    14 HCN - HNC TSHCN


ΔHf: 23.6 kcal/mol,     REF: Ess, D. H., Houk, K. N., Activation Energies of Pericyclic Reactions ... J. Phys. Chem. A 109 9542-9553 2005
  

      hc5 - Cyclobutadiene TS
      h=23.6+"Cyclobutadiene" hr=eh2005
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  H     1.42510000  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.42512200  1   63.0537770  1    0.0000000  0     2     1     0
  C     1.41463300  1  110.2006180  1  -97.3868930  1     3     2     1
  H     1.07095300  1  109.1659780  1 -120.4460180  1     1     2     3
  H     2.21187600  1  119.8763080  1 -118.7003770  1     1     2     5
  H     2.20533800  1  132.2209840  1   60.7862550  1     4     3     2
  H     1.07020200  1  125.2033400  1 -179.5883880  1     4     3     7
  H     1.07098600  1  109.0606020  1 -142.0685810  1     3     2     4
  C     1.07009300  1   31.5010410  1  -71.0419410  1     6     1     2
  C     1.07244500  1   31.3195980  1    1.1992010  1     7     4     3