Accuracy

tri-s-butylborane    327 Tri-s-butylborane

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

    

    #  Species Formula
   317 UndecaneC11H24
   318 AcenaphthyleneC12H8
   319 BiphenyleneC12H8
   320 AcenaphtheneC12H10
   321 BiphenylC12H10
   322 Biphenyl, for torsion (Torsion angle) (Geo)C12H10
   323 HexamethylbenzeneC12H18
   324 HexylcyclohexaneC12H24
   325 n-DuodecaneC12H26
   326 Tri-isobutylboraneH27BC12
   327 Tri-s-butylborane H27BC12
   328 TributylboraneH27BC12
   329 FluoreneC13H10
   330 o-Methyl bipheny (Torsion angle) (Geo)C13H12
   331 Tri-t-butylmethaneC13H28
   332 TridecaneC13H28
   333 AnthraceneC14H10
   334 DiphenylethyneC14H10
   335 PhenanthreneC14H10
   336 9,10-Dihydro-phenanthreneC14H12
   337 9-Methyl-9H-fluoreneC14H12


ΔHf: -58.0 kcal/mol,     REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
  
 PM7
Tri-s-butylborane
 H=-58 HR=C&P1970
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.52865601 +1    0.0000000 +0    0.0000000 +0     1     0     0
  B     1.60604586 +1  107.4962657 +1    0.0000000 +0     2     1     0
  C     1.60538265 +1  120.0267393 +1  114.5314066 +1     3     2     1
  C     1.53420727 +1  109.1310375 +1   57.2573029 +1     4     3     2
  C     1.53198596 +1  111.2759853 +1  163.8666891 +1     5     4     3
  C     1.60537886 +1  119.9749157 +1  -66.5359536 +1     3     2     1
  C     1.53426672 +1  109.2999214 +1 -123.3211820 +1     7     3     2
  C     1.53195607 +1  111.2698898 +1  163.7706805 +1     8     7     3
  C     1.53334503 +1  112.3529170 +1 -120.5665825 +1     2     1     3
  C     1.52825936 +1  107.6614729 +1  114.3766008 +1     7     3     2
  C     1.52826815 +1  107.7998236 +1  -65.0388743 +1     4     3     2
  C     1.53201513 +1  111.2737827 +1  -76.2026697 +1    10     2     1
  H     1.09777152 +1  110.6510520 +1 -177.1831579 +1     1     2     3
  H     1.09665002 +1  112.0240811 +1  -57.9218709 +1     1     2     3
  H     1.09664622 +1  112.3229968 +1   63.5273727 +1     1     2     3
  H     1.11428902 +1  109.0502766 +1  -58.7598104 +1     2     1    14
  H     1.11432654 +1  109.3487737 +1  176.5270498 +1     4     3     2
  H     1.10815896 +1  110.5707530 +1   42.6866486 +1     5     4     3
  H     1.10706513 +1  110.5406721 +1  -74.0859684 +1     5     4     3
  H     1.09491149 +1  111.1516864 +1  179.8654384 +1     6     5     4
  H     1.09531256 +1  111.3281812 +1   59.9569574 +1     6     5     4
  H     1.09523010 +1  111.4197066 +1  -60.0840806 +1     6     5     4
  H     1.11430100 +1  109.3422702 +1   -4.0167457 +1     7     3     2
  H     1.10811436 +1  110.5631012 +1   42.5970289 +1     8     7     3
  H     1.10706258 +1  110.5490377 +1  -74.1813423 +1     8     7     3
  H     1.09490315 +1  111.1616481 +1  179.8797838 +1     9     8     7
  H     1.09530017 +1  111.3316473 +1   59.9626315 +1     9     8     7
  H     1.09519450 +1  111.4197977 +1  -60.0729851 +1     9     8     7
  H     1.10815025 +1  110.5349532 +1  162.6258884 +1    10     2     1
  H     1.10712051 +1  110.5653115 +1   45.8443131 +1    10     2     1
  H     1.09771561 +1  110.6504869 +1 -177.6680544 +1    11     7     3
  H     1.09670145 +1  112.3290434 +1   62.9301934 +1    11     7     3
  H     1.09655932 +1  111.9916275 +1  -58.4617587 +1    11     7     3
  H     1.09774754 +1  110.6626356 +1 -177.5248314 +1    12     4     3
  H     1.09663195 +1  112.3283129 +1   63.0740800 +1    12     4     3
  H     1.09650378 +1  111.9850823 +1  -58.3084656 +1    12     4     3
  H     1.09488613 +1  111.1597257 +1  179.9513270 +1    13    10     2
  H     1.09530684 +1  111.3211444 +1   60.0533777 +1    13    10     2
  H     1.09522672 +1  111.4281144 +1  -59.9878719 +1    13    10     2