PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

2,4,6-trimethyl-benzonitrile    562 2,4,6-Trimethyl-benzonitrile

(Previous)     (Back)     (Next)        

   

    #  Species Formula
   552 N,N-Dimethyl m-toluidineC9H13N
   553 N,N-Dimethyl p-toluidineC9H13N
   554 N-Ethyl m-toluidineC9H13N
   555 cis-3,7a-H-cis-5,8-H-3,5-DimethylpyrrolizidineC9H17N
   556 Decahydro trans-quinolineC9H17N
   557 2,2,6,6-Tetramethyl piperidineC9H19N
   558 2-Methyl-quinolineC10H9N
   559 4-Methyl-quinolineC10H9N
   560 6-Methyl-quinolineC10H9N
   561 8-Methyl-quinolineC10H9N
   562 2,4,6-Trimethyl-benzonitrile C10H11N
   563 2,4,6-Trimethylphenyl isocyanideC10H11N
   564 N,N-Diethyl anilineC10H15N
   565 n-Nonyl cyanideC10H19N
   566 2,6-Dimethyl quinolineC11H11N
   567 2,7-Dimethyl quinolineC11H11N
   568 1-Adamantyl cyanideC11H15N
   569 1-Adamantyl isocyanideC11H15N
   570 2-Methyl-6-t-butylanilineC11H17N
   571 n-UndecanenitrileC11H21N
   572 CarbazoleC12H9N


ΔHf: 25.4 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
2,4,6-Trimethyl-benzonitrile
 H=25.43 HR=NIST
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.40288601 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.39640854 +1  119.3757688 +1    0.0000000 +0     2     1     0
  C     1.39389602 +1  120.5318901 +1   -0.0448789 +1     3     2     1
  C     1.39866711 +1  119.9327472 +1   -0.0253518 +1     4     3     2
  C     1.39115367 +1  120.3468163 +1    0.0021465 +1     5     4     3
  C     1.48907527 +1  120.3928409 +1 -179.9632201 +1     6     5     4
  C     1.48931033 +1  121.7667716 +1  179.9883127 +1     2     1     3
  C     1.49005403 +1  120.5952152 +1  179.9863442 +1     4     3     5
  C     1.41757494 +1  120.5322135 +1 -179.9933213 +1     1     2     3
  N     1.15879659 +1  150.7849016 +1  179.9960942 +1    10     2     1
  H     1.08771918 +1  119.4722338 +1 -179.9959932 +1     3     2     4
  H     1.08752246 +1  119.6415828 +1 -179.9883465 +1     5     4     6
  H     1.10233278 +1  111.4106881 +1  120.2902790 +1     7     6     5
  H     1.10236809 +1  111.4253774 +1  118.9767602 +1     7     6    14
  H     1.09823733 +1  113.0011487 +1  120.5234784 +1     7     6    15
  H     1.10156355 +1  111.1543855 +1  120.6328759 +1     8     2     1
  H     1.10158700 +1  111.1546444 +1  119.1847527 +1     8     2    17
  H     1.09963087 +1  113.8260154 +1  120.4195835 +1     8     2    18
  H     1.10083755 +1  111.2251343 +1  120.3942840 +1     9     4     3
  H     1.10085915 +1  111.2293165 +1  119.2220753 +1     9     4    20
  H     1.09819867 +1  112.9793851 +1  120.3923033 +1     9     4    21