PM7 Accuracy

cyclopentadiene    147 Cyclopentadiene

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    #  Species Formula
   137 IsobutaneC4H10
   138 n-Butane, transC4H10
   139 t-butyl lithium (Geo)H9LiC4
   140 n-Butyl lithium (Geo)H9LiC4
   141 n-Butyl lithiumH9LiC4
   142 t-Butyl lithiumH9LiC4
   143 DiethylberylliumH10BeC4
   144 C4B2H6C4H6B2
   145 Cyclopentadienyl, anionC5H5
   146 Cyclopentadiene (Geo)C5H6
   147 Cyclopentadiene C5H6
   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 IsopreneC5H8
   155 Methylene cyclobutaneC5H8
   156 Spiropentane (Geo)C5H8
   157 SpiropentaneC5H8


DHf: 32.1 kcal/mol,     REF: J. B. Pedley, B. S. Iseard, "CATCH Tables of Silicon Compounds," University of Sussex, 1972
Dipole: 0.4 Debye,     REF: R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
I.P.: 8.6 eV,     REF: R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
  
 SYMMETRY PM7
Cyclopentadiene
 D=0.42 I=8.57 IR=LLNBS82 H=32.1 HR=CATCH DR=NLM1967
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
 XX     0.73389945  1    0.0000000  0    0.0000000  0     1     0     0
 XX     1.00000000  0   90.0000000  0    0.0000000  0     2     1     0
  C     0.73389945  0   90.0000000  0  180.0000000  0     2     3     1
  C     1.35312041  1  109.2138989  1    0.0000000  0     4     1     3
  C     1.35312041  0  109.2138989  0    0.0000000  0     1     4     5
  C     2.22226399  1   90.0000000  0    0.0000000  0     2     1     6
  H     1.06925380  1  128.9000717  1  180.0000000  0     6     1     4
  H     1.07202368  1  128.0779668  1  180.0000000  0     1     6     7
  H     1.07202368  0  128.0779668  0  180.0000000  0     4     5     7
  H     1.06925380  0  128.9000717  0  180.0000000  0     5     4     1
  H     1.10543321  1  126.6644401  1   90.0000000  0     7     2     1
  H     1.10543321  0  126.6644401  0  -90.0000000  0     7     2     1
 
   2  1    4
   5  1    6
   5  2    6
   8  1   11
   8  2   11
   9  1   10
   9  2   10
  12  1   13
  12  2   13