Accuracy

1-methyl-4-(1-methylethyl)-cyclohexene    300 1-Methyl-4-(1-methylethyl)-cyclohexene

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

    

    #  Species Formula
   290 1,2,3,4-Tetramethyl benzeneC10H14
   291 1,2,3,4-TetramethylfulveneC10H14
   292 1,2,3,5-Tetramethyl benzeneC10H14
   293 1,2,4,5-Tetramethyl benzeneC10H14
   294 tert-Butyl benzeneC10H14
   295 TetrahydrotriquinaceneC10H14
   296 1,2,3,4,5-Pentamethyl-1,3-cyclopentadieneC10H16
   297 AdamantaneC10H16
   298 CampheneC10H16
   299 PerhydrotriquinaceneC10H16
   300 1-Methyl-4-(1-methylethyl)-cyclohexene C10H18
   301 4-Methyl-1-(1-methylethyl)-cyclohexeneC10H18
   302 cis-DecalinC10H18
   303 Spiro(4-5)decaneC10H18
   304 trans-DecalinC10H18
   305 (E)-2,2,5,5-Tetramethyl-3-hexeneC10H20
   306 (Z)-2,2,5,5-Tetramethyl-3-hexeneC10H20
   307 1-DeceneC10H20
   308 Butyl cyclohexaneC10H20
   309 Pentyl cyclopentaneC10H20
   310 2,2,5,5-TetramethylhexaneC10H22


ΔHf: -26.5 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-Methyl-4-(1-methylethyl)-cyclohexene
 H=-26.48 HR=NIST
  C     0.04229518 +1  -0.00122784 +1   0.00699819 +1
  C     1.52490095 +1   0.12087366 +1  -0.37816393 +1
  C     2.24425357 +1   1.32151470 +1   0.24756711 +1
  C     1.41555432 +1   2.56603779 +1   0.22467270 +1
  C     0.09408904 +1   2.55679455 +1   0.01912779 +1
  C    -0.69996066 +1   1.32494857 +1  -0.26145953 +1
  C     2.17146267 +1   3.83222765 +1   0.46753567 +1
  C    -0.23552332 +1  -0.52794085 +1   1.43758548 +1
  C     0.27935120 +1   0.37516881 +1   2.56046487 +1
  C     0.33427757 +1  -1.94336090 +1   1.61130702 +1
  H    -0.40065292 +1  -0.76760260 +1  -0.68545996 +1
  H     1.59006057 +1   0.20388452 +1  -1.48212034 +1
  H     2.05811496 +1  -0.81056163 +1  -0.11217542 +1
  H     3.20482614 +1   1.48676425 +1  -0.28158124 +1
  H     2.52277426 +1   1.09226606 +1   1.29820498 +1
  H    -0.49022733 +1   3.47414890 +1   0.02313896 +1
  H    -1.01312347 +1   1.34978640 +1  -1.32848418 +1
  H    -1.64333718 +1   1.34631463 +1   0.32215129 +1
  H     2.79706248 +1   3.76406254 +1   1.36792594 +1
  H     2.83659868 +1   4.05767312 +1  -0.37855664 +1
  H     1.51101539 +1   4.69897823 +1   0.59881128 +1
  H    -1.35005904 +1  -0.59295375 +1   1.54115120 +1
  H     1.36559409 +1   0.30287693 +1   2.67416091 +1
  H     0.04214677 +1   1.42805602 +1   2.36314784 +1
  H    -0.16996385 +1   0.10384881 +1   3.52091167 +1
  H    -0.01447458 +1  -2.61676940 +1   0.82262333 +1
  H     1.42905110 +1  -1.93996820 +1   1.58918811 +1
  H     0.03018835 +1  -2.37188330 +1   2.57205464 +1