Accuracy

n-undecanenitrile    569 n-Undecanenitrile

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

    

    #  Species Formula
   559 8-Methyl-quinolineC10H9N
   560 2,4,6-Trimethyl-benzonitrileC10H11N
   561 2,4,6-Trimethylphenyl isocyanideC10H11N
   562 N,N-Diethyl anilineC10H15N
   563 n-Nonyl cyanideC10H19N
   564 2,6-Dimethyl quinolineC11H11N
   565 2,7-Dimethyl quinolineC11H11N
   566 1-Adamantyl cyanideC11H15N
   567 1-Adamantyl isocyanideC11H15N
   568 2-Methyl-6-t-butylanilineC11H17N
   569 n-Undecanenitrile C11H21N
   570 CarbazoleC12H9N
   571 2-BiphenylamineC12H11N
   572 BiphenylamineC12H11N
   573 2-n-Butyl-2-methylhexanenitrileC12H23N
   574 6,7-BenzoquinolineC13H9N
   575 a-BenzoquinolineC13H9N
   576 AcridineC13H9N
   577 Benzo[f]quinolineC13H9N
   578 PhenanthridineC13H9N
   579 N-MethylcarbazoleC13H11N


ΔHf: -27.1 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
n-Undecanenitrile
 H=-27.1 HR=NIST
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.53416070 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.53396421 +1  110.7086861 +1    0.0000000 +0     2     1     0
  C     1.53426259 +1  110.5746966 +1 -179.9669592 +1     3     2     1
  C     1.53248807 +1  110.5103577 +1 -179.9205720 +1     4     3     2
  C     1.53868418 +1  110.4482389 +1 -179.9863307 +1     5     4     3
  C     1.44422642 +1  110.6157993 +1 -179.8867328 +1     6     5     4
  N     1.15669103 +1  144.0966430 +1 -179.9906082 +1     7     5     6
  H     1.10603665 +1  110.0629581 +1  -58.0625493 +1     1     2     3
  H     1.10591257 +1  110.0671417 +1  116.3110386 +1     1     2     9
  H     1.10586050 +1  109.9653688 +1  121.9108910 +1     2     1     3
  H     1.10595154 +1  109.9392888 +1  116.2291941 +1     2     1    11
  H     1.10622954 +1  109.9670683 +1 -121.9115516 +1     3     2     4
  H     1.10632770 +1  109.9438963 +1 -116.2353896 +1     3     2    13
  H     1.10644745 +1  109.8584371 +1  121.9444644 +1     4     3     5
  H     1.10652839 +1  109.8363324 +1  116.1588779 +1     4     3    15
  H     1.10749022 +1  110.1850446 +1 -121.8630720 +1     5     4     6
  H     1.10758838 +1  110.1672012 +1 -116.3198839 +1     5     4    17
  H     1.11631209 +1  109.9760479 +1  122.2721970 +1     6     5     7
  H     1.11630372 +1  110.0006097 +1  115.4880778 +1     6     5    19
  C     1.53392687 +1  110.6880751 +1  121.8019950 +1     1     2    10
  C     1.53394717 +1  110.6834003 +1  179.9963469 +1    21     1     2
  C     1.53470945 +1  110.7714637 +1 -179.9944194 +1    22    21     1
  C     1.52862405 +1  110.8806763 +1  179.9800265 +1    23    22    21
  H     1.10580470 +1  110.0676992 +1 -121.8603982 +1    21     1    22
  H     1.10592038 +1  110.0410599 +1 -116.3519689 +1    21     1    25
  H     1.10575226 +1  110.1062975 +1  121.8584959 +1    22    21    23
  H     1.10583988 +1  110.0812177 +1  116.3290126 +1    22    21    27
  H     1.10623159 +1  110.0157023 +1 -121.9081673 +1    23    22    24
  H     1.10634856 +1  109.9895021 +1 -116.2433647 +1    23    22    29
  H     1.09570255 +1  111.4527041 +1  -60.0020717 +1    24    23    22
  H     1.09568514 +1  111.4405944 +1  120.1332293 +1    24    23    31
  H     1.09560536 +1  111.2336266 +1  119.9217487 +1    24    23    32