Accuracy

cis-3,7a-h-cis-5,8-h-3,5-dimethylpyrrolizidine    553 cis-3,7a-H-cis-5,8-H-3,5-Dimethylpyrrolizidine

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

    

    #  Species Formula
   543 IsoquinolineC9H7N
   544 QuinolineC9H7N
   545 2,6-DimethylbenzonitrileC9H9N
   546 (1a,2a,4a)-Bicyclo[2.2.2]oct-5-ene-2-carbonitrileC9H11N
   547 (1a,2b,4a)-Bicyclo[2.2.2]oct-5-ene-2-carbonitrileC9H11N
   548 1,2,3,4-TetrahydroquinolineC9H11N
   549 5,6,7,8-TetrahydroquinolineC9H11N
   550 N,N-Dimethyl m-toluidineC9H13N
   551 N,N-Dimethyl p-toluidineC9H13N
   552 N-Ethyl m-toluidineC9H13N
   553 cis-3,7a-H-cis-5,8-H-3,5-Dimethylpyrrolizidine C9H17N
   554 Decahydro trans-quinolineC9H17N
   555 2,2,6,6-Tetramethyl piperidineC9H19N
   556 2-Methyl-quinolineC10H9N
   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


ΔHf: -15.9 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
cis-3,7a-H-cis-5,8-H-3,5-Dimethylpyrrolizidine
 H=-15.9 HR=NIST
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  N     1.49159216 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.54452179 +1  107.9910325 +1    0.0000000 +0     1     2     0
  C     1.53518400 +1  104.8018291 +1   13.3927912 +1     3     1     2
  C     1.48790162 +1  108.7064419 +1    4.1297651 +1     2     1     3
  C     1.48669065 +1  109.0066991 +1  125.5646206 +1     2     1     5
  C     1.55225653 +1  106.9219032 +1    9.2584804 +1     6     2     1
  C     1.53415801 +1  105.5426064 +1  -21.2558989 +1     7     6     2
  H     1.11676496 +1  106.0845101 +1  118.4227361 +1     1     2     3
  H     1.10166725 +1  111.6136178 +1 -120.1888159 +1     3     1     4
  H     1.10012027 +1  111.4058214 +1 -118.7136312 +1     3     1    10
  H     1.09856864 +1  112.3506392 +1 -146.4814207 +1     4     3     1
  H     1.10361504 +1  110.6179534 +1 -119.1265237 +1     4     3    12
  H     1.11831444 +1  111.8179008 +1   99.0623969 +1     5     2     1
  C     1.53263276 +1  108.7406931 +1  120.8750339 +1     5     2    14
  H     1.11787782 +1  111.5013846 +1 -119.6213359 +1     6     2     7
  C     1.53409393 +1  108.3343824 +1 -120.2065288 +1     6     2    16
  H     1.09876090 +1  111.3193345 +1 -121.9383491 +1     7     6     8
  H     1.10317372 +1  110.6934561 +1 -118.3212664 +1     7     6    18
  H     1.10212581 +1  110.8970172 +1  -95.9638487 +1     8     7     6
  H     1.09987677 +1  112.0182960 +1 -118.6100143 +1     8     7    20
  H     1.09558577 +1  110.9767604 +1  -65.3783144 +1    15     5     2
  H     1.09289099 +1  111.3325853 +1 -120.9753012 +1    15     5    22
  H     1.09804475 +1  110.7615266 +1 -120.8513125 +1    15     5    23
  H     1.09262599 +1  111.3906503 +1 -175.4591910 +1    17     6     2
  H     1.09595889 +1  110.8247483 +1 -120.9520278 +1    17     6    25
  H     1.09752585 +1  110.8161702 +1 -117.9671043 +1    17     6    26