Accuracy

1-adamantyl isocyanide    567 1-Adamantyl isocyanide

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

    

    #  Species Formula
   557 4-Methyl-quinolineC10H9N
   558 6-Methyl-quinolineC10H9N
   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 isocyanide C11H15N
   568 2-Methyl-6-t-butylanilineC11H17N
   569 n-UndecanenitrileC11H21N
   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


ΔHf: 17.5 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-Adamantyl isocyanide
 H=17.48 HR=NIST
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.53977484 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.53982750 +1  109.6813521 +1    0.0000000 +0     2     1     0
  C     1.53974940 +1  109.5226079 +1  -59.6966421 +1     3     2     1
  C     1.53976895 +1  109.6815156 +1   59.6614022 +1     4     3     2
  C     1.53978429 +1  109.5152195 +1   59.6946445 +1     1     2     3
  C     1.53757889 +1  109.5496416 +1 -120.1250570 +1     1     2     6
  H     1.11338920 +1  109.4921016 +1 -119.8036432 +1     1     2     7
  H     1.10416922 +1  110.1566729 +1 -121.4126907 +1     2     1     3
  H     1.10401865 +1  110.2709444 +1 -116.9614778 +1     2     1     9
  H     1.11340924 +1  109.4996366 +1 -120.0825630 +1     3     2     4
  C     1.53772095 +1  109.5187727 +1 -119.7716871 +1     3     2    11
  H     1.10417781 +1  110.1654813 +1 -121.4156601 +1     4     3     5
  H     1.10404565 +1  110.2673103 +1 -116.9632040 +1     4     3    13
  H     1.11341070 +1  109.4963136 +1 -179.7353886 +1     5     4     3
  C     1.53766257 +1  109.5042488 +1 -119.7693318 +1     5     4    15
  H     1.10403413 +1  110.2659111 +1  178.7147148 +1     6     1     2
  H     1.10417132 +1  110.1650398 +1 -116.9553384 +1     6     1    17
  C     1.55056071 +1  108.8987986 +1   60.0456368 +1     7     1     2
  H     1.10378877 +1  110.6353018 +1  121.3113218 +1     7     1    19
  H     1.10384484 +1  110.6166655 +1  117.3942395 +1     7     1    20
  H     1.10376007 +1  110.6354556 +1  178.5732249 +1    12     3     2
  H     1.10383261 +1  110.6120212 +1 -117.3909974 +1    12     3    22
  H     1.10375455 +1  110.6337780 +1  178.5796495 +1    16     5     4
  H     1.10383128 +1  110.6201920 +1 -117.3982853 +1    16     5    24
  N     1.43254381 +1  109.2954789 +1  179.9895261 +1    19     7     1
  C     1.17834401 +1  143.1068197 +1  179.8979628 +1    26     7    19