Accuracy

pentyl cyclohexane    316 Pentyl cyclohexane

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

    

    #  Species Formula
   306 (Z)-2,2,5,5-Tetramethyl-3-hexeneC10H20
   307 1-DeceneC10H20
   308 Butyl cyclohexaneC10H20
   309 Pentyl cyclopentaneC10H20
   310 2,2,5,5-TetramethylhexaneC10H22
   311 3,3,4,4-TetramethylhexaneC10H22
   312 n-DecaneC10H22
   313 PentamethylbenzeneC11H16
   314 1,1,4-TrimethylcycloheptaneC11H22
   315 Hexyl cyclopentaneC11H22
   316 Pentyl cyclohexane C11H22
   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


ΔHf: -55.9 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
Pentyl cyclohexane
 H=-55.88 HR=NIST
  C    -0.01627419 +1  -0.00687153 +1   0.01814189 +1
  C     1.51067603 +1  -0.00355452 +1   0.16897540 +1
  C     2.04621084 +1   1.43385585 +1   0.18245092 +1
  C     1.64728866 +1   2.17059174 +1  -1.10875537 +1
  C     0.11300050 +1   2.17152866 +1  -1.24959579 +1
  C    -0.43091380 +1   0.73726480 +1  -1.25818589 +1
  C     2.16433871 +1   3.62050283 +1  -1.09662369 +1
  C     3.68293649 +1   3.68092318 +1  -1.30115424 +1
  C     4.18600348 +1   5.12679620 +1  -1.20227550 +1
  C     5.71334538 +1   5.17475291 +1  -1.34248892 +1
  C     6.23491386 +1   6.60336354 +1  -1.18788494 +1
  H    -0.39465605 +1  -1.04422277 +1  -0.00609646 +1
  H    -0.48291352 +1   0.47016824 +1   0.89990083 +1
  H     1.80220941 +1  -0.52508265 +1   1.09826435 +1
  H     1.97310785 +1  -0.57173160 +1  -0.65927746 +1
  H     3.14551538 +1   1.42602039 +1   0.29341957 +1
  H     1.65391063 +1   1.97466848 +1   1.06252447 +1
  H     2.08755678 +1   1.63330171 +1  -1.98107703 +1
  H    -0.33958101 +1   2.74159486 +1  -0.41781143 +1
  H    -0.18378826 +1   2.69176704 +1  -2.17791000 +1
  H    -1.53224221 +1   0.75113871 +1  -1.34827070 +1
  H    -0.05798477 +1   0.19708474 +1  -2.14804575 +1
  H     1.88827779 +1   4.11152208 +1  -0.14588264 +1
  H     1.66242111 +1   4.20309128 +1  -1.89209786 +1
  H     4.19398256 +1   3.05300357 +1  -0.54713062 +1
  H     3.95051907 +1   3.25142770 +1  -2.28447535 +1
  H     3.88076543 +1   5.56958081 +1  -0.23618195 +1
  H     3.71278151 +1   5.74947314 +1  -1.98302921 +1
  H     6.18205748 +1   4.51871769 +1  -0.58435620 +1
  H     6.01486361 +1   4.76613520 +1  -2.32547746 +1
  H     5.97640746 +1   7.01981228 +1  -0.20812278 +1
  H     5.81470185 +1   7.26813939 +1  -1.95008834 +1
  H     7.32563620 +1   6.63982298 +1  -1.28354206 +1