Accuracy

isopropylurea   1017 Isopropylurea

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    #  Species Formula
  1007 9,10-Dihydro-9-oxoacridineC13H9NO
  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 Isopropylurea C4H10N2O
  1018 5-Amino-3,4-dimethylisoxazoleC5H8N2O
  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


ΔHf: -69.3 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
Isopropylurea
 H=-69.26 HR=NIST
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.53571329 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     1.48041069 +1  111.3167394 +1    0.0000000 +0     2     1     0
  C     1.39898432 +1  116.6337848 +1   80.9740334 +1     3     2     1
  N     1.40434744 +1  115.4361698 +1 -168.3105684 +1     4     3     2
  C     1.53516585 +1  110.6988375 +1 -119.9417843 +1     2     1     3
  O     1.21596144 +1  123.4838928 +1 -179.3436550 +1     4     3     5
  H     1.09890727 +1  110.6655943 +1  -60.7349312 +1     1     2     3
  H     1.09339508 +1  112.1965149 +1  120.4701827 +1     1     2     8
  H     1.09498717 +1  110.9706762 +1  120.6388238 +1     1     2     9
  H     1.12564839 +1  109.4930745 +1 -121.1625885 +1     2     1     6
  H     1.01037948 +1  115.1471178 +1 -146.5934887 +1     3     2     4
  H     0.99911010 +1  120.4205711 +1  -23.9807854 +1     5     4     3
  H     1.00670028 +1  116.0757283 +1 -145.2641525 +1     5     4    13
  H     1.09773058 +1  110.9596881 +1  176.8643404 +1     6     2     1
  H     1.09439086 +1  112.1684334 +1 -120.3747199 +1     6     2    15
  H     1.09548787 +1  110.6865834 +1 -120.2693045 +1     6     2    16