Accuracy

5,6-dimethyl chrysene    396 5,6-Dimethyl chrysene

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

    

    #  Species Formula
   386 OctadecaneC18H38
   387 TriphenylboraneH15BC18
   388 TricyclohexylboraneH33BC18
   389 Tri-n-hexylboraneH39BC18
   390 2,6-Diphenyl-1,6-heptadieneC19H20
   391 n-TetradecylcyclopentaneC19H38
   392 n-TridecylcyclohexaneC19H38
   393 NonadecaneC19H40
   394 9,10-Dihydro-9,10[1',2']benzanthraceneC20H14
   395 3,9-Dimethylbenz[a]anthraceneC20H16
   396 5,6-Dimethyl chrysene C20H16
   397 9,10-Dimethyl-1,2-benzanthraceneC20H16
   398 1,3,5-Tri-tert-butyl pentaleneC20H30
   399 HexacyclopropylethaneC20H30
   400 Tetra-tert-butyltetrahedraneC20H36
   401 Meso-3,4-dicyclohexyl-2,5-dimethylhexaneC20H38
   402 TetradecylcyclohexaneC20H40
   403 EicosaneC20H42
   404 1,8-ParacyclophaneC21H26
   405 HexadecylcyclopentaneC21H42
   406 PentadecylcyclohexaneC21H42


ΔHf: 62.7 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.
  
 INT PM7
5,6-Dimethyl chrysene
 H=62.7 HR=NIST
  C     0.00000000 +1   0.00000000 +1   0.00000000 +1
  C     1.41024907 +1   0.00000000 +1   0.00000000 +1
  C    -0.70501880 +1   1.26069178 +1   0.00000000 +1
  C    -0.66043278 +1  -1.25023018 +1   0.08597845 +1
  C     2.11261634 +1   1.23552924 +1   0.16320427 +1
  C     2.12095376 +1  -1.22052681 +1  -0.09422192 +1
  C     1.42492135 +1   2.38127997 +1   0.41550719 +1
  C    -0.00653619 +1   2.40754979 +1   0.38781875 +1
  C    -0.73172637 +1   3.60106761 +1   0.73869065 +1
  C    -2.07945287 +1   1.39733228 +1  -0.40624026 +1
  C    -2.12975283 +1   3.63428867 +1   0.56514607 +1
  C    -0.08270766 +1   4.72596330 +1   1.30376318 +1
  C    -2.78437920 +1   2.52814946 +1  -0.08255120 +1
  C    -2.84844675 +1   4.77810855 +1   0.99258725 +1
  C    -4.23672043 +1   2.67480092 +1  -0.40220072 +1
  C    -2.69086200 +1   0.36343102 +1  -1.29626027 +1
  C    -0.79830360 +1   5.83223606 +1   1.69992180 +1
  C    -2.19847614 +1   5.85601669 +1   1.54810929 +1
  C     0.04320907 +1  -2.43214406 +1   0.02902975 +1
  C     1.44706308 +1  -2.41951520 +1  -0.09893050 +1
  H    -1.73787746 +1  -1.27391269 +1   0.24541806 +1
  H     3.19966018 +1   1.22563612 +1   0.11836766 +1
  H     3.20766448 +1  -1.19487023 +1  -0.14733572 +1
  H     1.96014163 +1   3.31144450 +1   0.60761736 +1
  H     0.99827352 +1   4.70857380 +1   1.44040952 +1
  H    -3.93111026 +1   4.80201568 +1   0.88350234 +1
  H    -4.42096720 +1   3.56344163 +1  -1.02410747 +1
  H    -4.65938738 +1   1.81926795 +1  -0.94291344 +1
  H    -4.82956189 +1   2.77757925 +1   0.51994787 +1
  H    -3.26250406 +1   0.82988063 +1  -2.11444258 +1
  H    -1.93420454 +1  -0.26133653 +1  -1.79490189 +1
  H    -3.37711549 +1  -0.29862353 +1  -0.75101637 +1
  H    -0.29424298 +1   6.69088437 +1   2.13816508 +1
  H    -2.75605900 +1   6.73052131 +1   1.87613439 +1
  H    -0.47513838 +1  -3.38650079 +1   0.09485482 +1
  H     1.98488303 +1  -3.36162044 +1  -0.17637569 +1