PM7 Accuracy

n-decane    314 n-Decane

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

   

    #  Species Formula
   304 cis-DecalinC10H18
   305 Spiro(4-5)decaneC10H18
   306 trans-DecalinC10H18
   307 (E)-2,2,5,5-Tetramethyl-3-hexeneC10H20
   308 (Z)-2,2,5,5-Tetramethyl-3-hexeneC10H20
   309 1-DeceneC10H20
   310 Butyl cyclohexaneC10H20
   311 Pentyl cyclopentaneC10H20
   312 2,2,5,5-TetramethylhexaneC10H22
   313 3,3,4,4-TetramethylhexaneC10H22
   314 n-Decane C10H22
   315 PentamethylbenzeneC11H16
   316 1,1,4-TrimethylcycloheptaneC11H22
   317 Hexyl cyclopentaneC11H22
   318 Pentyl cyclohexaneC11H22
   319 UndecaneC11H24
   320 AcenaphthyleneC12H8
   321 BiphenyleneC12H8
   322 AcenaphtheneC12H10
   323 BiphenylC12H10
   324 Biphenyl, for torsion (Torsion angle) (Geo)C12H10


DHf: -59.7 kcal/mol,     REF: NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
  
 PM7
n-Decane
 H=-59.67 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.52904020  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.53437257  1  110.9413738  1    0.0000000  0     2     1     0
  C     1.53369154  1  110.7592545  1  179.9360760  1     3     2     1
  C     1.53390728  1  110.7266806  1  179.9752394  1     4     3     2
  C     1.53390796  1  110.6740869  1  179.9373586  1     5     4     3
  C     1.53387335  1  110.7071040  1  179.9936241  1     6     5     4
  C     1.53371119  1  110.6957312  1  179.9602287  1     7     6     5
  C     1.53454081  1  110.7878137  1 -179.9681583  1     8     7     6
  C     1.52850498  1  110.8908303  1 -179.9929109  1     9     8     7
  H     1.09559902  1  111.4513350  1  -59.9740587  1     1     2     3
  H     1.09559292  1  111.4418720  1  120.1244519  1     1     2    11
  H     1.09552099  1  111.2116635  1  119.9307267  1     1     2    12
  H     1.10635209  1  109.9208479  1  122.0043484  1     2     1     3
  H     1.10640869  1  109.9104105  1  116.0836853  1     2     1    14
  H     1.10584696  1  109.9224550  1  121.9987539  1     3     2     4
  H     1.10593308  1  109.9281144  1  116.0746949  1     3     2    16
  H     1.10597259  1  109.9927386  1  121.9381733  1     4     3     5
  H     1.10604217  1  109.9831225  1  116.2188140  1     4     3    18
  H     1.10594590  1  109.9830019  1  121.9218812  1     5     4     6
  H     1.10603676  1  109.9881918  1  116.2270905  1     5     4    20
  H     1.10597317  1  110.0001774  1  121.9335961  1     6     5     7
  H     1.10605911  1  109.9873868  1  116.2282128  1     6     5    22
  H     1.10594062  1  109.9844319  1  121.9206069  1     7     6     8
  H     1.10603593  1  109.9896462  1  116.2219030  1     7     6    24
  H     1.10584793  1  110.0546296  1  121.9353024  1     8     7     9
  H     1.10592705  1  110.0419609  1  116.2147991  1     8     7    26
  H     1.10632726  1  109.9406240  1  121.9563008  1     9     8    10
  H     1.10638310  1  109.9537158  1  116.1450582  1     9     8    28
  H     1.09564363  1  111.4446915  1  -59.9788281  1    10     9     8
  H     1.09563344  1  111.4357899  1  120.1169914  1    10     9    30
  H     1.09560583  1  111.2256264  1  119.9330250  1    10     9    31