PM7 Accuracy

1,2,3,4-tetrahydro-n-methylcarbazole    582 1,2,3,4-Tetrahydro-N-methylcarbazole

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

   

    #  Species Formula
   572 CarbazoleC12H9N
   573 2-BiphenylamineC12H11N
   574 BiphenylamineC12H11N
   575 2-n-Butyl-2-methylhexanenitrileC12H23N
   576 6,7-BenzoquinolineC13H9N
   577 a-BenzoquinolineC13H9N
   578 AcridineC13H9N
   579 Benzo[f]quinolineC13H9N
   580 PhenanthridineC13H9N
   581 N-MethylcarbazoleC13H11N
   582 1,2,3,4-Tetrahydro-N-methylcarbazole C13H15N
   583 9-Ethyl-9H-carbazoleC14H13N
   584 TetradecanenitrileC14H27N
   585 DioctylamineC16H35N
   586 TriphenylamineC18H15N
   587 TrioctylamineC24H51N
   588 Nitrogen (Geo)N2
   589 NitrogenN2
   590 DiazeneH2N2
   591 HydrazineH4N2
   592 BH3-NH3, dimer (Geo)H12B2N2


DHf: 22.3 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
1,2,3,4-Tetrahydro-N-methylcarbazole
 H=22.3 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.38264031  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.41144738  1  121.3411896  1    0.0000000  0     2     1     0
  C     1.38183727  1  121.5699441  1    0.0268509  1     3     2     1
  C     1.40161523  1  117.3909802  1   -0.0087806  1     4     3     2
  C     1.39793236  1  118.8422355  1    0.0781498  1     1     2     3
  N     1.39393995  1  130.5811477  1  179.2941709  1     5     4     3
  C     1.39703106  1  108.5629766  1  179.2927968  1     7     5     4
  C     1.38969860  1  109.3040150  1    1.3585392  1     8     7     5
  C     1.47721189  1  123.3415151  1  179.5853284  1     9     8     7
  C     1.54158376  1  109.8985820  1  -16.5120001  1    10     9     8
  C     1.53678790  1  111.0365028  1   46.8928676  1    11    10     9
  C     1.48165221  1  125.1858792  1  178.6122554  1     8     7     9
  H     1.08685983  1  121.4175665  1  179.9712884  1     1     2     6
  H     1.08709001  1  119.9759090  1  179.9970618  1     2     1     3
  H     1.08842324  1  118.6736275  1 -179.9660994  1     3     2     4
  H     1.08316676  1  121.6408907  1 -179.8997578  1     4     3     5
  H     1.10880609  1  110.8344508  1 -121.9109311  1    10     9    11
  H     1.10628915  1  109.4644266  1 -121.3048808  1    11    10    12
  H     1.10697250  1  109.5219921  1   56.5780717  1    12    11    10
  H     1.11081984  1  110.1218960  1  -73.3101017  1    13     8     7
  C     1.44850256  1  124.8932090  1 -176.1389095  1     7     5     8
  H     1.10732059  1  110.8741754  1   76.0532704  1    22     7     5
  H     1.10409665  1  111.0633450  1  120.5889050  1    22     7    23
  H     1.10706991  1  110.4607602  1  119.4919359  1    22     7    24
  H     1.11070030  1  109.9084978  1 -116.7077948  1    10     9    18
  H     1.10388903  1  109.9697140  1 -116.5593403  1    11    10    19
  H     1.10396646  1  110.2399935  1  116.8375181  1    12    11    20
  H     1.10798631  1  111.7039096  1  117.9076989  1    13     8    21