PM7 Accuracy

4-isopropylbenzylidene t-butylamine n-oxide   1014 4-Isopropylbenzylidene t-butylamine N-oxide

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    #  Species Formula
  1004 1-Propanone, 2-(dimethylamino)-1-phenyl-C11H15NO
  1005 2-Propanamine, 2-methyl-N-(phenylmethylene)-, N-oxideC11H15NO
  1006 1-AdamantanecarboxamideC11H17NO
  1007 N,N-DimethylnonamideC11H23NO
  1008 PhenoxazineC12H9NO
  1009 2-(Diethylamino)-1-phenylethanoneC12H17NO
  1010 9,10-Dihydro-9-oxoacridineC13H9NO
  1011 Benzenamine, N-(phenylmethylene)-, N-oxideC13H11NO
  1012 1-Propanone, 2-(diethylamino)-1-phenyl-C13H19NO
  1013 N,N-Dimethyl-1-adamantylcarboxamideC13H21NO
  1014 4-Isopropylbenzylidene t-butylamine N-oxide C14H21NO
  1015 Nitrous oxide (Geo)N2O
  1016 Nitrous oxideN2O
  1017 UreaCH4N2O
  1018 N-Methyl ureaC2H6N2O
  1019 Dimethyl furazanC4H6N2O
  1020 IsopropylureaC4H10N2O
  1021 5-Amino-3,4-dimethylisoxazoleC5H8N2O
  1022 (1-Methylpropyl) ureaC5H12N2O
  1023 N,N-diethylureaC5H12N2O
  1024 TetramethylureaC5H12N2O


DHf: -12.2 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
4-Isopropylbenzylidene t-butylamine N-oxide
 H=-12.2 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.53145687  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.53368315  1  110.0785719  1    0.0000000  0     1     2     0
  C     1.53401956  1  109.9398168  1  122.9254018  1     1     2     3
  N     1.51923198  1  109.0509066  1  118.6047369  1     1     2     4
  C     1.31882445  1  120.4166655  1 -178.7090322  1     5     1     2
  C     1.45361714  1  125.7670062  1  179.9601401  1     6     5     1
  C     1.39801971  1  123.7184557  1   -0.0217889  1     7     6     5
  C     1.39249208  1  120.3954998  1 -179.8601514  1     8     7     6
  C     1.39463977  1  120.6560209  1   -0.0130773  1     9     8     7
  C     1.39808944  1  119.1485393  1   -0.0448799  1    10     9     8
  C     1.38892120  1  120.3919227  1    0.0584137  1    11    10     9
  O     1.24238469  1  115.2291434  1 -179.8963305  1     5     1     6
  H     1.09986116  1  111.4851460  1   59.5108223  1     2     1     3
  H     1.09962113  1  111.4747884  1  118.0097967  1     2     1    14
  H     1.09350698  1  111.4484346  1  121.0179193  1     2     1    15
  H     1.09580004  1  112.7134798  1  178.0151773  1     3     1     2
  H     1.09896900  1  111.4266388  1  120.6909266  1     3     1    17
  H     1.09665601  1  110.6938196  1  119.1648144  1     3     1    18
  H     1.09885371  1  111.4698184  1   64.0944616  1     4     1     2
  H     1.09567591  1  112.7185649  1  120.7880134  1     4     1    20
  H     1.09672510  1  110.7117812  1  120.0298228  1     4     1    21
  H     1.09250956  1  118.2836915  1 -179.9473216  1     6     5     7
  H     1.09288201  1  120.3518378  1  179.9755108  1     8     7     9
  H     1.08855507  1  119.3713969  1  179.9620286  1     9     8    10
  C     1.50633153  1  121.1343112  1 -179.9691622  1    10     9    11
  H     1.08754008  1  120.0060235  1  179.9904475  1    11    10    12
  H     1.08749635  1  119.4861660  1  179.9852025  1    12    11    10
  C     1.53460338  1  110.1593030  1   61.5321760  1    26    10     9
  C     1.53465250  1  110.1646776  1 -122.5646731  1    26    10    29
  H     1.12006397  1  109.5199311  1 -118.7034034  1    26    10    30
  H     1.09612052  1  111.0093676  1   56.1356751  1    29    26    10
  H     1.09556856  1  111.6680262  1 -119.7284047  1    29    26    32
  H     1.09450332  1  111.1856849  1 -120.2132149  1    29    26    33
  H     1.09555864  1  111.6602751  1   64.0145180  1    30    26    10
  H     1.09612434  1  111.0103098  1 -119.7230730  1    30    26    35
  H     1.09448741  1  111.1983189  1 -120.0638029  1    30    26    36