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

piperidine    501 Piperidine

(Previous)     (Back)     (Next)        

   

    #  Species Formula
   491 N-ButylamineC4H11N
   492 t-ButylamineC4H11N
   493 Pyridine (Geo)C5H5N
   494 PyridineC5H5N
   495 N-Methyl pyrroleC5H7N
   496 1,2,3,6-TetrahydropyridineC5H9N
   497 2-CyanobutaneC5H9N
   498 Butyl cyanideC5H9N
   499 t-ButylnitrileC5H9N
   500 CyclopentylamineC5H11N
   501 Piperidine C5H11N
   502 N-Methyl-n-butylamineC5H13N
   503 1-CyclopentenecarbonitrileC6H7N
   504 2-CyclopentenecarbonitrileC6H7N
   505 2-Methyl pyridineC6H7N
   506 3-Methyl pyridineC6H7N
   507 4-Methyl pyridineC6H7N
   508 AnilineC6H7N
   509 2,5-Dimethyl-1H-pyrroleC6H9N
   510 CyclopentanecarbonitrileC6H9N
   511 2-MethylpiperidineC6H13N


ΔHf: -11.3 kcal/mol,     REF: Assessment of Gaussian-3 and Density Functional Theories for a Larger Test Set" L. A. Curtiss, K. Raghavachari, P. C. Redfern, and J. A. Pople, Journal of Chemical Physics, 112, 7374 (2000).
  
 PM7
Piperidine
 H=-11.3 HR=G3-99
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.54220571 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.53398749 +1  110.1121453 +1    0.0000000 +0     2     1     0
  C     1.53396407 +1  110.8754133 +1  -53.8297913 +1     3     2     1
  C     1.54220892 +1  110.2732231 +1   53.6483981 +1     4     3     2
  N     1.47745902 +1  113.1386406 +1  -55.1145140 +1     5     4     3
  H     1.11204009 +1  110.1726911 +1  -65.4818395 +1     1     2     3
  H     1.11037198 +1  110.5944686 +1 -117.5063898 +1     1     2     7
  H     1.10460545 +1  110.0381117 +1 -121.5833911 +1     2     1     3
  H     1.10386242 +1  110.0622054 +1 -116.5177893 +1     2     1     9
  H     1.10530149 +1  110.1307351 +1 -122.1983645 +1     3     2     4
  H     1.10683241 +1  109.7735542 +1 -116.2754665 +1     3     2    11
  H     1.10474355 +1  110.0444985 +1 -121.5954814 +1     4     3     5
  H     1.10396392 +1  110.3138846 +1 -116.6320358 +1     4     3    13
  H     1.11047795 +1  110.6364670 +1 -121.6019026 +1     5     4     6
  H     1.11226303 +1  110.0648859 +1 -117.4701502 +1     5     4    15
  H     1.01903517 +1  110.4741944 +1  -66.6442814 +1     6     5     4