PM7 Accuracy

cyclopentadienylberyllium hydride    170 Cyclopentadienylberyllium hydride

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    #  Species Formula
   160 cis-2-PenteneC5H10
   161 cis-DimethylcyclopropaneC5H10
   162 CyclopentaneC5H10
   163 trans-2-PenteneC5H10
   164 Neopentyl, anionC5H11
   165 IsopentaneC5H12
   166 n-PentaneC5H12
   167 Neopentane (Geo)C5H12
   168 NeopentaneC5H12
   169 Lithium cyclopentadienide (Geo)H5LiC5
   170 Cyclopentadienylberyllium hydride H6BeC5
   171 C6H5 radicalC6H5
   172 BenzeneC6H6
   173 Benzene (Geo)C6H6
   174 FulveneC6H6
   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


Dipole: 2.1 Debye,     REF: T. Bartke, A. Bjorseth, A. Haaland, K. M. Marstokk, H. Mollendal, J. Organomet. Chem., 85, 271 (1975).
I.P.: 9.6 eV,     REF: M. J. S. Dewar, H. S. Rzepa, J. Am. Chem. Soc., 100, 777 (1989).
  
 PM7
Cyclopentadienylberyllium hydride
 I=9.64 IR=DR1978 D=2.08 DR=BBHM1975
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
 XX     1.31595363  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.17340448  1   69.8886738  1    0.0000000  0     2     1     0
  C     1.09297227  1  147.8603950  1    7.7783328  1     2     1     3
  C     1.32880807  1   65.5059598  1  176.2718002  1     2     1     3
  C     1.19786719  1  134.1454993  1  171.4384113  1     2     1     3
  H     1.07059953  1  173.5404686  1   58.1845061  1     1     2     3
  H     1.07054723  1  172.0634904  1 -138.4837918  1     3     2     1
  H     1.07062246  1  174.5946874  1  -89.3372294  1     4     2     1
  H     1.07056774  1  174.1572995  1  121.3002315  1     5     2     1
  H     1.07058911  1  171.8579193  1  141.5473685  1     6     2     1
 Be     1.58806088  1   83.7371769  1   90.7596383  1     2     1     3
  H     1.28401305  1  174.9358507  1 -142.4310874  1    12     2     1