PM7 Accuracy

1-butynl benzene    282 1-Butynl benzene

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    #  Species Formula
   272 1,3,5-Trimethyl cyclohexaneC9H18
   273 cis-cis-trans-1,3,5-Trimethyl cyclohexaneC9H18
   274 3,3-DiethylpentaneC9H20
   275 n-NonaneC9H20
   276 Tri-isopropylboraneH21BC9
   277 TripropylboraneH21BC9
   278 AzuleneC10H8
   279 Naphthalene (Geo)C10H8
   280 NaphthaleneC10H8
   281 1,4-Dicyclopropylbuta-1,3-diyneC10H10
   282 1-Butynl benzene C10H10
   283 2a,4a,6a,6b-TetrahydrocyclopentapentaleneC10H10
   284 BulvaleneC10H10
   285 DiisopropenyldiacetyleneC10H10
   286 Tricyclo[6.2.0.0]deca-1(8),2,6-trieneC10H10
   287 1,2,6,7-CyclodecatetraeneC10H12
   288 Dispiro[2.2.2.2]deca-4,9-dieneC10H12
   289 TetralinC10H12
   290 (1-Methylpropyl) benzeneC10H14
   291 (2-Methylpropyl) benzeneC10H14
   292 1,2,3,4-Tetramethyl benzeneC10H14


DHf: 59.4 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
1-Butynl benzene
 H=59.42 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.40150721  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.39175670  1  119.8586128  1    0.0000000  0     2     1     0
  C     1.39416250  1  120.1760327  1    0.0074290  1     3     2     1
  C     1.39429587  1  120.0656710  1   -0.0025966  1     4     3     2
  C     1.40150225  1  119.8661514  1   -0.0171303  1     1     2     3
  C     1.40667000  1  119.9891978  1  179.9767269  1     1     2     3
  C     1.21361359  1  179.9256209  1   15.7912945  1     7     1     2
  C     1.43276268  1  179.7872914  1    9.2514847  1     8     7     2
  C     1.53408938  1  110.8831298  1   -0.0916541  1     9     8     2
  H     1.08816891  1  119.6768821  1  179.9943799  1     2     1     6
  H     1.08831168  1  119.8498484  1 -179.9944049  1     3     2     1
  H     1.08775629  1  119.9759693  1 -179.9993781  1     4     3     2
  H     1.08830827  1  119.9666230  1  179.9932304  1     5     4     3
  H     1.08819022  1  119.6854597  1 -179.9955558  1     6     1     2
  H     1.11667541  1  110.5000185  1 -122.0166892  1     9     8    10
  H     1.11667271  1  110.5078091  1  122.0331434  1     9     8    10
  H     1.09484695  1  111.2566595  1  179.9185229  1    10     9     8
  H     1.09678842  1  111.2593576  1   59.7128836  1    10     9     8
  H     1.09678191  1  111.2475385  1  -59.8882605  1    10     9     8