Accuracy

1-butynl benzene    280 1-Butynl benzene

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    #  Species Formula
   270 1,3,5-Trimethyl cyclohexaneC9H18
   271 cis-cis-trans-1,3,5-Trimethyl cyclohexaneC9H18
   272 3,3-DiethylpentaneC9H20
   273 n-NonaneC9H20
   274 Tri-isopropylboraneH21BC9
   275 TripropylboraneH21BC9
   276 AzuleneC10H8
   277 Naphthalene (Geo)C10H8
   278 NaphthaleneC10H8
   279 1,4-Dicyclopropylbuta-1,3-diyneC10H10
   280 1-Butynl benzene C10H10
   281 2a,4a,6a,6b-TetrahydrocyclopentapentaleneC10H10
   282 BulvaleneC10H10
   283 DiisopropenyldiacetyleneC10H10
   284 Tricyclo[6.2.0.0]deca-1(8),2,6-trieneC10H10
   285 1,2,6,7-CyclodecatetraeneC10H12
   286 Dispiro[2.2.2.2]deca-4,9-dieneC10H12
   287 TetralinC10H12
   288 (1-Methylpropyl) benzeneC10H14
   289 (2-Methylpropyl) benzeneC10H14
   290 1,2,3,4-Tetramethyl benzeneC10H14


ΔHf: 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