Accuracy

5-amino-3,4-dimethylisoxazole   1018 5-Amino-3,4-dimethylisoxazole

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    #  Species Formula
  1008 Benzenamine, N-(phenylmethylene)-, N-oxideC13H11NO
  1009 1-Propanone, 2-(diethylamino)-1-phenyl-C13H19NO
  1010 N,N-Dimethyl-1-adamantylcarboxamideC13H21NO
  1011 4-Isopropylbenzylidene t-butylamine N-oxideC14H21NO
  1012 Nitrous oxide (Geo)N2O
  1013 Nitrous oxideN2O
  1014 UreaCH4N2O
  1015 N-Methyl ureaC2H6N2O
  1016 Dimethyl furazanC4H6N2O
  1017 IsopropylureaC4H10N2O
  1018 5-Amino-3,4-dimethylisoxazole C5H8N2O
  1019 (1-Methylpropyl) ureaC5H12N2O
  1020 N,N-diethylureaC5H12N2O
  1021 TetramethylureaC5H12N2O
  1022 CEB (Torsion angle) (Geo)C13H12N2O
  1023 1D88_B3P (Torsion angle) (Geo)C14H14N2O
  1024 4-Amino-2(1H)-pyrimidinoneC4H5N3O
  1025 2ME_B3P (Torsion angle) (Geo)C22H26N4O
  1026 Oxygen, triplet state (Geo)O2
  1027 Oxygen (Singlet)O2
  1028 Oxygen (Triplet)O2


ΔHf: 1.2 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
5-Amino-3,4-dimethylisoxazole
 H=1.24 HR=NIST
  O     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.39192979 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.38254260 +1  109.8612841 +1    0.0000000 +0     2     1     0
  C     1.44999333 +1  104.0096832 +1   -0.2409252 +1     3     2     1
  N     1.33013681 +1  109.8718183 +1    0.2169151 +1     4     3     2
  C     1.47587239 +1  126.5650193 +1 -179.9783411 +1     4     3     5
  C     1.46847952 +1  129.6571979 +1 -179.4737055 +1     3     2     4
  N     1.37080737 +1  115.3349219 +1 -176.2758422 +1     2     1     3
  H     1.10188459 +1  111.0885280 +1   60.9513638 +1     6     4     3
  H     1.10158107 +1  111.1838904 +1 -119.6174019 +1     6     4     9
  H     1.10317808 +1  112.0943003 +1 -120.2591799 +1     6     4    10
  H     1.10263990 +1  111.3213927 +1  123.4306433 +1     7     3     2
  H     1.10178421 +1  111.6159851 +1  119.5680956 +1     7     3    12
  H     1.09850194 +1  112.5337842 +1  120.7026217 +1     7     3    13
  H     1.00346467 +1  118.3082600 +1  -17.5868254 +1     8     2     1
  H     1.00362437 +1  117.3483868 +1 -145.3841110 +1     8     2    15