PM7 Accuracy

1-norbornylcyanide    532 1-Norbornylcyanide

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

   

    #  Species Formula
   522 BenzylamineC7H9N
   523 m-ToluidineC7H9N
   524 N-MethylanilineC7H9N
   525 o-ToluidineC7H9N
   526 p-ToluidineC7H9N
   527 CyanocyclohexaneC7H11N
   528 CyclohexanecarbonitrileC7H11N
   529 Hexahydro-1H-pyrrolizineC7H13N
   530 n-HeptanenitrileC7H13N
   531 IsopropylbutylamineC7H17N
   532 1-Norbornylcyanide C8H11N
   533 1-NorbornylisocyanideC8H11N
   534 5-Ethyl-2-methyl-pyridineC8H11N
   535 N,N-Dimethyl anilineC8H11N
   536 N-Ethyl anilineC8H11N
   537 3-Azabicyclo[3.2.2]nonaneC8H15N
   538 n-Heptyl cyanideC8H15N
   539 N-(2-Methylpropylidene)-butylamineC8H17N
   540 2-Methyl-N-(2-methylpropyl)-1-propanamineC8H19N
   541 Di-sec-butylamineC8H19N
   542 DibutylamineC8H19N


DHf: 18.0 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-Norbornylcyanide
 H=17.98 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.55209067  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.55308263  1  103.6773859  1    0.0000000  0     2     1     0
  C     1.55794775  1  102.9838345  1    0.0852298  1     3     2     1
  C     1.55735208  1  107.9891111  1  -71.1835332  1     4     3     2
  C     1.55173419  1  107.9131103  1   70.7743710  1     1     2     3
  C     1.55303980  1  101.6484944  1 -106.4699130  1     1     2     6
  C     1.43609741  1  114.1174346  1 -128.1776697  1     4     3     5
  N     1.15666024  1  145.5765355  1  179.7671539  1     8     3     4
  H     1.09294123  1  114.1274633  1 -125.3860044  1     1     2     7
  H     1.09964889  1  111.1583482  1  119.7965618  1     2     1     3
  H     1.09820907  1  111.9490380  1  119.2811752  1     2     1    11
  H     1.10001457  1  111.6412558  1  119.5347825  1     3     2     4
  H     1.09832952  1  112.2606071  1  120.0130153  1     3     2    13
  H     1.10006045  1  111.3732767  1 -169.1287816  1     5     4     3
  H     1.09842329  1  111.8696316  1  119.4991051  1     5     4    15
  H     1.09822362  1  111.9653060  1   50.0793951  1     6     1     2
  H     1.09964913  1  111.1589890  1  119.2876696  1     6     1    17
  H     1.09515392  1  113.9739185  1  -62.1615952  1     7     1     2
  H     1.09509959  1  113.9797680  1 -124.2634550  1     7     1    19