PM7 Accuracy

isopropylurea   1020 Isopropylurea

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

   

    #  Species Formula
  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-oxideC14H21NO
  1015 Nitrous oxide (Geo)N2O
  1016 Nitrous oxideN2O
  1017 UreaCH4N2O
  1018 N-Methyl ureaC2H6N2O
  1019 Dimethyl furazanC4H6N2O
  1020 Isopropylurea C4H10N2O
  1021 5-Amino-3,4-dimethylisoxazoleC5H8N2O
  1022 (1-Methylpropyl) ureaC5H12N2O
  1023 N,N-diethylureaC5H12N2O
  1024 TetramethylureaC5H12N2O
  1025 CEB (Torsion angle) (Geo)C13H12N2O
  1026 1D88_B3P (Torsion angle) (Geo)C14H14N2O
  1027 4-Amino-2(1H)-pyrimidinoneC4H5N3O
  1028 2ME_B3P (Torsion angle) (Geo)C22H26N4O
  1029 Oxygen, triplet state (Geo)O2
  1030 Oxygen (Singlet)O2


DHf: -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