Accuracy

neoc5r    166 Neopentane (Geo)

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    #  Species Formula
   156 Spiropentane (Geo)C5H8
   157 SpiropentaneC5H8
   158 Cyclopentyl, cationC5H9
   159 2-Methyl-2-buteneC5H10
   160 cis-2-PenteneC5H10
   161 cis-DimethylcyclopropaneC5H10
   162 CyclopentaneC5H10
   163 trans-2-PenteneC5H10
   164 IsopentaneC5H12
   165 n-PentaneC5H12
   166 Neopentane (Geo) C5H12
   167 NeopentaneC5H12
   168 Lithium cyclopentadienide (Geo)H5LiC5
   169 Cyclopentadienylberyllium hydrideH6BeC5
   170 C6H5 radicalC6H5
   171 BenzeneC6H6
   172 Benzene (Geo)C6H6
   173 FulveneC6H6
   174 Fulvene (Geo)C6H6
   175 (E)-1,3,5-HexatrieneC6H8
   176 (Z)-1,3,5-HexatrieneC6H8


REF: 6-31G(d) basis set using the B3LYP Density Functional
  
 SYMMETRY PM7
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