PM7 Accuracy

neopentane    168 Neopentane

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    #  Species Formula
   158 Cyclopentyl, cationC5H9
   159 2-Methyl-2-buteneC5H10
   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 Neopentane C5H12
   169 Lithium cyclopentadienide (Geo)H5LiC5
   170 Cyclopentadienylberyllium hydrideH6BeC5
   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


DHf: -40.3 kcal/mol,     REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
I.P.: 11.3 eV,     REF: J. N. Murrell, W. Schmidt, J. Chem. Soc., Faraday Trans. 2, 68, 1709 (1972).
  
 SYMMETRY PM7
Neopentane
 HR=C&P1970 I=11.3 H=-40.3 IR=MS1972
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.53730793  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.53730793  0  109.4710000  0    0.0000000  0     2     1     0
  H     1.09458472  1  111.3089603  1  179.9491807  1     3     2     1
  C     1.53730793  0  109.4736192  1   59.9447176  1     2     3     4
  C     1.53730793  0  109.4718006  1  -60.0547857  1     2     3     4
  H     1.09458472  0  111.3089603  0   59.9395124  1     3     2     1
  H     1.09458472  0  111.3089603  0  -60.0606039  1     3     2     1
  H     1.09458472  0  111.3089603  0 -179.9412011  1     1     2     3
  H     1.09458472  0  111.3089603  0   60.0646817  1     1     2     3
  H     1.09458472  0  111.3089603  0  -59.9395354  1     1     2     3
  H     1.09458472  0  111.3089603  0 -179.9705662  1     5     2     6
  H     1.09458472  0  111.3089603  0   60.0266003  1     5     2     6
  H     1.09458472  0  111.3089603  0  -59.9702238  1     5     2     6
  H     1.09458472  0  111.3089603  0  179.9687205  1     6     2     5
  H     1.09458472  0  111.3089603  0   59.9695424  1     6     2     5
  H     1.09458472  0  111.3089603  0  -60.0294355  1     6     2     5
 
   2  1    3    5    6
   4  1    7    8    9   10   11   12   13   14   15   16
   4  1   17
   4  2    7    8    9   10   11   12   13   14   15   16
   4  2   17