Accuracy

a-phenyl-1-piperidineacetonitrile    674 a-Phenyl-1-piperidineacetonitrile

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

    

    #  Species Formula
   664 Meso-2,3-diethyl-2,3-dimethylsuccinodinitrileC10H16N2
   665 Methyl(1,1,2-trimethylpropyl)malonodinitrileC10H16N2
   666 PhenazineC12H8N2
   667 PhenazoneC12H8N2
   668 cis-AzobenzeneC12H10N2
   669 Diphenyl diazeneC12H10N2
   670 4,4'-Dimethyl-2,2'-bipyridineC12H12N2
   671 1,(1-Piperidinyl) cyclohexanecarbonitrileC12H20N2
   672 Li(I)(Cp)N2 (SIJNII) (Geo)H23LiC12N2
   673 Li(I)(Cp)N2 (SIJNII)H23LiC12N2
   674 a-Phenyl-1-piperidineacetonitrile C13H16N2
   675 Li(I)N2C5 (FAGCAR) (Geo)H25LiC14N2
   676 Li(I)N2C5 (FAGCAR)H25LiC14N2
   677 2,2'-BiquinolineC18H12N2
   678 TetraisobutylsuccinonitrileC20H36N2
   679 AzideN3
   680 Azide (Geo)N3
   681 Hydrazoic acidHN3
   682 BorazoleH6B3N3
   683 Borazole (Geo)H6B3N3
   684 Methyl AzideCH3N3


ΔHf: 45.4 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
a-Phenyl-1-piperidineacetonitrile
 H=45.43 HR=NIST
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.39155507 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.39461090 +1  119.9963146 +1    0.0000000 +0     2     1     0
  C     1.39281496 +1  119.9075944 +1   -0.0733673 +1     3     2     1
  C     1.39436803 +1  120.2575064 +1   -0.0609092 +1     4     3     2
  C     1.39351495 +1  119.8153287 +1    0.0994578 +1     5     4     3
  C     1.51695734 +1  122.3499188 +1  179.2141685 +1     6     5     4
  N     1.48330747 +1  109.4614775 +1  128.6110242 +1     7     6     5
  C     1.48429791 +1  112.1814976 +1  -63.7379257 +1     8     7     6
  C     1.53852065 +1  109.0968923 +1  173.0561380 +1     9     8     7
  C     1.53242236 +1  110.2556078 +1   58.7321450 +1    10     9     8
  C     1.53245484 +1  109.1753578 +1  -56.7772464 +1    11    10     9
  C     1.48538228 +1  111.2390392 +1 -125.4498570 +1     8     7     9
  C     1.46574919 +1  112.2164127 +1 -126.2268031 +1     7     6     8
  N     1.15593194 +1  146.9872275 +1 -179.1435258 +1    14     6     7
  H     1.09183153 +1  120.3417625 +1  179.0434611 +1     1     2     3
  H     1.08787871 +1  119.9002544 +1 -179.9229764 +1     2     1     3
  H     1.08771987 +1  120.0306675 +1 -179.9651357 +1     3     2     4
  H     1.08869364 +1  120.0450973 +1 -179.9397825 +1     4     3     5
  H     1.08976163 +1  119.1234369 +1 -179.9953539 +1     5     4     6
  H     1.13833139 +1  107.2117703 +1 -118.4691531 +1     7     6    14
  H     1.11321667 +1  108.2708131 +1 -119.2091380 +1     9     8    10
  H     1.11115794 +1  112.5037035 +1 -118.2119597 +1     9     8    22
  H     1.10420687 +1  109.7280768 +1  122.4003718 +1    10     9    11
  H     1.10773026 +1  109.4893903 +1  116.5385398 +1    10     9    24
  H     1.10480994 +1  110.3739931 +1 -121.4902437 +1    11    10    12
  H     1.10564706 +1  110.4106452 +1 -116.9372180 +1    11    10    26
  H     1.10390338 +1  110.8300743 +1  178.6430898 +1    12    11    10
  H     1.10786521 +1  109.8098641 +1  117.4347559 +1    12    11    28
  H     1.11147656 +1  112.5809799 +1   65.1241745 +1    13     8     7
  H     1.11156414 +1  108.3651914 +1 -118.6032098 +1    13     8    30