PM7 Accuracy

2-nitrofuran   1344 2-Nitrofuran

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    #  Species Formula
  1334 1-Butoxy-3-tert-butyl-2-propanolC11H24O3
  1335 Benzoic acid, anhydrideC14H10O3
  1336 Nitrate radicalNO3
  1337 Nitrate anionNO3
  1338 Nitric acid (Geo)HNO3
  1339 Nitric acidHNO3
  1340 Methyl nitrateCH3NO3
  1341 Oxamic acidC2H3NO3
  1342 Ethyl nitrateC2H5NO3
  1343 SerineC3H7NO3
  1344 2-Nitrofuran C4H3NO3
  1345 ThreonineC4H9NO3
  1346 m-NitrophenolC6H5NO3
  1347 o-NitrophenolC6H5NO3
  1348 p-NitrophenolC6H5NO3
  1349 TyrosineC9H11NO3
  1350 Dinitrogen trioxideN2O3
  1351 Dinitrogen trioxide (Geo)N2O3
  1352 Barbituric acidC4H4N2O3
  1353 AsparagineC4H8N2O3
  1354 GLY-GLYC4H8N2O3


DHf: -6.9 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
2-Nitrofuran
 H=-6.9 HR=NIST
  O     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.37244238  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.37458196  1  111.3350638  1    0.0000000  0     2     1     0
  C     1.43332145  1  106.5012403  1   -0.0209172  1     3     2     1
  C     1.39059033  1  105.2236929  1   -0.0187346  1     1     2     3
  N     1.42728375  1  115.4908437  1  179.9854606  1     5     1     2
  O     1.21798958  1  118.6793540  1    0.0257865  1     6     5     1
  O     1.22200299  1  116.7732606  1  179.9891476  1     6     5     7
  H     1.06938622  1  113.1460952  1  179.9994381  1     2     1     3
  H     1.07166524  1  127.9897725  1 -179.9974156  1     3     2     4
  H     1.07596187  1  126.5667140  1 -179.9943025  1     4     3     2