Accuracy

neoc5r     99 Neopentane (Geo)

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    #  Species Formula
    89 Spiropentane (Geo)C5H8
    90 SpiropentaneC5H8
    91 Cyclopentyl, cationC5H9
    92 2-Methyl-2-buteneC5H10
    93 cis-2-PenteneC5H10
    94 cis-DimethylcyclopropaneC5H10
    95 CyclopentaneC5H10
    96 trans-2-PenteneC5H10
    97 IsopentaneC5H12
    98 n-PentaneC5H12
    99 Neopentane (Geo) C5H12
   100 NeopentaneC5H12
   101 BenzeneC6H6
   102 Benzene (Geo)C6H6
   103 FulveneC6H6
   104 Fulvene (Geo)C6H6
   105 (E)-1,3,5-HexatrieneC6H8
   106 (Z)-1,3,5-HexatrieneC6H8
   107 1,3-CyclohexadieneC6H8
   108 1,4-CyclohexadieneC6H8
   109 1-Methyl cyclopenteneC6H10


REF: 6-31G(d) basis set using the B3LYP Density Functional
  
 SYMMETRY
Neopentane
 GWT=0.25 <C-C> <C-H> <H-C-C> GR=B3LYP
 
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.54000000 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.54000000 +0  109.4712210 +0    0.0000000 +0     2     1     0
  H     1.09500000 +1  111.1000000 +1  180.0000000 +0     3     2     1
  C     1.54000000 +0  109.4712210 +0   60.0000000 +0     2     3     4
  C     1.54000000 +0  109.4712210 +0  -60.0000000 +0     2     3     4
  H     1.09500000 +0  111.1000000 +0   60.0000000 +0     3     2     1
  H     1.09500000 +0  111.1000000 +0  -60.0000000 +0     3     2     1
  H     1.09500000 +0  111.1000000 +0  180.0000000 +0     1     2     3
  H     1.09500000 +0  111.1000000 +0   60.0000000 +0     1     2     3
  H     1.09500000 +0  111.1000000 +0  -60.0000000 +0     1     2     3
  H     1.09500000 +0  111.1000000 +0  180.0000000 +0     5     2     6
  H     1.09500000 +0  111.1000000 +0   60.0000000 +0     5     2     6
  H     1.09500000 +0  111.1000000 +0  -60.0000000 +0     5     2     6
  H     1.09500000 +0  111.1000000 +0  180.0000000 +0     6     2     5
  H     1.09500000 +0  111.1000000 +0   60.0000000 +0     6     2     5
  H     1.09500000 +0  111.1000000 +0  -60.0000000 +0     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