Accuracy

neopentane    167 Neopentane

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

    

    #  Species Formula
   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 Neopentane C5H12
   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
   177 1,3-CyclohexadieneC6H8


ΔHf: -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