PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

fulvene    174 Fulvene

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    #  Species Formula
   164 Neopentyl, anionC5H11
   165 IsopentaneC5H12
   166 n-PentaneC5H12
   167 Neopentane (Geo)C5H12
   168 NeopentaneC5H12
   169 Lithium cyclopentadienide (Geo)H5LiC5
   170 Cyclopentadienylberyllium hydrideH6BeC5
   171 C6H5 radicalC6H5
   172 BenzeneC6H6
   173 Benzene (Geo)C6H6
   174 Fulvene C6H6
   175 Fulvene (Geo)C6H6
   176 (E)-1,3,5-HexatrieneC6H8
   177 (Z)-1,3,5-HexatrieneC6H8
   178 1,3-CyclohexadieneC6H8
   179 1,4-CyclohexadieneC6H8
   180 1,2-DimethylcyclobuteneC6H10
   181 1,5-HexadieneC6H10
   182 1-Methyl cyclopenteneC6H10
   183 3-Methyl cyclopenteneC6H10
   184 4-Methyl cyclopenteneC6H10


ΔHf: 47.5 kcal/mol,     REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Dipole: 0.4 Debye,     REF: P. A. Baron, R. D. Brown, F. R. Burden, P. J. Domaille, J. E. Kent, J. Mol. Spectrosc., 43, 401 (1970).
  
 SYMMETRY PM7
Fulvene
 D=0.42 H=47.5 HR=C&P1970 DR=BBBDK72
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 XX     0.73829061 +1    0.0000000 +0    0.0000000 +0     1     0     0
 XX     1.00000000 +0   90.0000000 +0    0.0000000 +0     2     1     0
  C     0.73829061 +0   90.0000000 +0  180.0000000 +0     2     3     1
  C     1.35493892 +1  108.9556286 +1    0.0000000 +0     4     2     3
  C     1.35493892 +0  108.9556286 +0    0.0000000 +0     1     2     3
  C     2.18226048 +1   90.0000000 +0    0.0000000 +0     2     4     5
 XX     1.00000000 +0   90.0000000 +0    0.0000000 +0     7     2     4
  C     1.33264313 +1   90.0000000 +0  180.0000000 +0     7     8     2
  H     1.08060732 +1  123.3411468 +1    0.0000000 +0     9     7     8
  H     1.08060732 +0  123.3411468 +0  180.0000000 +0     9     7     8
  H     1.07161989 +1  122.6717258 +1  180.0000000 +0     4     2     3
  H     1.07161989 +0  122.6717258 +0  180.0000000 +0     1     2     3
  H     1.06987803 +1  128.8811230 +1  180.0000000 +0     5     4     2
  H     1.06987803 +0  128.8811230 +0  180.0000000 +0     6     1     2