PM7 Accuracy

propanediamide   1287 Propanediamide

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

   

    #  Species Formula
  1277 1-NitroadamantaneC10H15NO2
  1278 2-NitroadamantaneC10H15NO2
  1279 Phenol, 2-[(phenylimino)methyl]-, N-oxideC13H11NO2
  1280 Benzenamine, N-[(4-methoxyphenyl)methylene]-, N-oxideC14H13NO2
  1281 N-(3-Phenoxy-2-hydroxypropyl)anilineC15H17NO2
  1282 NH2-NO2 (Geo)H2N2O2
  1283 OxalamideC2H4N2O2
  1284 HCONH2-HCONH2 (Geo)C2H6N2O2
  1285 N-NitrodimethylamineC2H6N2O2
  1286 Acetyl-ureaC3H6N2O2
  1287 Propanediamide C3H6N2O2
  1288 Pyrazine-1,4-dioxideC4H4N2O2
  1289 UracilC4H4N2O2
  1290 ThymineC5H6N2O2
  1291 m-NitroanilineC6H6N2O2
  1292 p-NitroanilineC6H6N2O2
  1293 LysineC6H14N2O2
  1294 IsophthalamideC8H8N2O2
  1295 TeraphthalamideC8H8N2O2
  1296 N,N-Dimethyl-m-nitroanilineC8H10N2O2
  1297 N,N-Dimethyl-p-nitroanilineC8H10N2O2


DHf: -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    -0.60588755  1   0.95582114  1   0.62029796  1
  C    -1.14277303  1   0.77851820  1  -0.46014695  1
  C    -1.17665899  1   1.84448332  1  -1.51844777  1
  C    -0.99488083  1   3.23650764  1  -0.92685646  1
  O    -1.47384620  1   4.20886375  1  -1.47753163  1
  N    -0.23314494  1   3.36007331  1   0.20489088  1
  N    -1.72289170  1  -0.43444231  1  -0.74691101  1
  H    -0.36544817  1   1.67283065  1  -2.26326338  1
  H    -2.12296084  1   1.83841932  1  -2.10350992  1
  H     0.09334329  1   2.57388731  1   0.74247105  1
  H    -0.14395677  1   4.26512677  1   0.62979892  1
  H    -2.19198895  1  -0.62638207  1  -1.60361709  1
  H    -1.70663161  1  -1.16838468  1  -0.06355077  1