PM7 Accuracy

fulvene    174 Fulvene

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

   

    #  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


DHf: 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
 
   2  1    3    4    5    6
   7  1    8    9   10   11   12