Accuracy

propanediamide   1284 Propanediamide

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    #  Species Formula
  1274 1-NitroadamantaneC10H15NO2
  1275 2-NitroadamantaneC10H15NO2
  1276 Phenol, 2-[(phenylimino)methyl]-, N-oxideC13H11NO2
  1277 Benzenamine, N-[(4-methoxyphenyl)methylene]-, N-oxideC14H13NO2
  1278 N-(3-Phenoxy-2-hydroxypropyl)anilineC15H17NO2
  1279 NH2-NO2 (Geo)H2N2O2
  1280 OxalamideC2H4N2O2
  1281 HCONH2-HCONH2 (Geo)C2H6N2O2
  1282 N-NitrodimethylamineC2H6N2O2
  1283 Acetyl-ureaC3H6N2O2
  1284 Propanediamide C3H6N2O2
  1285 Pyrazine-1,4-dioxideC4H4N2O2
  1286 UracilC4H4N2O2
  1287 ThymineC5H6N2O2
  1288 m-NitroanilineC6H6N2O2
  1289 p-NitroanilineC6H6N2O2
  1290 LysineC6H14N2O2
  1291 IsophthalamideC8H8N2O2
  1292 TeraphthalamideC8H8N2O2
  1293 N,N-Dimethyl-m-nitroanilineC8H10N2O2
  1294 N,N-Dimethyl-p-nitroanilineC8H10N2O2


ΔHf: -99.5 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
Propanediamide
 H=-99.52 HR=NIST
  O    -0.60283541 +1   0.83127776 +1   0.65919983 +1
  C    -1.13860911 +1   0.74719558 +1  -0.42996447 +1
  C    -1.16316446 +1   1.84543387 +1  -1.46043342 +1
  C    -0.99531760 +1   3.26014956 +1  -0.92388072 +1
  O    -1.49971034 +1   4.19819916 +1  -1.50943186 +1
  N    -0.19960837 +1   3.45716394 +1   0.17697974 +1
  N    -1.74529341 +1  -0.43844640 +1  -0.78884245 +1
  H    -0.35419536 +1   1.66844580 +1  -2.20862808 +1
  H    -2.10911994 +1   1.83043122 +1  -2.05185775 +1
  H     0.08762436 +1   2.68194363 +1   0.75350774 +1
  H    -0.11857140 +1   4.37593377 +1   0.56891407 +1
  H    -2.21014414 +1  -0.57645053 +1  -1.65757358 +1
  H    -1.74330838 +1  -1.20988874 +1  -0.14830153 +1