Accuracy

4-nitrocatechol   1412 4-Nitrocatechol

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    #  Species Formula
  1402 Be(II)O4(2-) (YAMBOD)H8BeC12O4
  1403 1,4,9,10-AnthracenetetroneC14H6O4
  1404 1,4-Dihydroxy-9,10-anthracenedioneC14H8O4
  1405 Diphenyl oxalateC14H10O4
  1406 Dimethyl naphthalene-2,6-dicarboxylateC14H12O4
  1407 Li(I)2(Cp)2O4 (DANPOX) (Geo)C16H26Li2O4
  1408 Li(I)2(Cp)2O4 (DANPOX)C16H26Li2O4
  1409 p-Diacetylbenzene diethyl ketalC18H30O4
  1410 Aspartic acidC4H7NO4
  1411 Glutamic acidC5H9NO4
  1412 4-Nitrocatechol C6H5NO4
  1413 p-Nitrobenzoic acidC7H5NO4
  1414 Dinitrogen tetroxideN2O4
  1415 Dinitrogen tetroxide (Geo)N2O4
  1416 DinitromethaneCH2N2O4
  1417 m-DinitrobenzeneC6H4N2O4
  1418 o-DinitrobenzeneC6H4N2O4
  1419 p-DinitrobenzeneC6H4N2O4
  1420 2,4-DinitrotolueneC7H6N2O4
  1421 DinitrophenylmethaneC7H6N2O4
  1422 N,N'-Bis(m-methoxyphenyl) terephthalamideC22H20N2O4


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
4-Nitrocatechol
 H=-69.31 HR=NIST
  C     0.00290876 +1   0.00728014 +1  -0.00201214 +1
  C     1.39826386 +1   0.00796234 +1   0.02990129 +1
  C     2.09036705 +1   1.21654550 +1   0.03310196 +1
  C     1.37423802 +1   2.41227029 +1   0.00353101 +1
  C    -0.73710137 +1   1.19941697 +1  -0.03583097 +1
  C    -0.04131783 +1   2.39408852 +1  -0.03313500 +1
  O    -0.62526362 +1   3.62278002 +1  -0.07566794 +1
  O     2.08642548 +1   3.55555746 +1   0.01343076 +1
  N    -0.70865740 +1  -1.25874665 +1   0.00038145 +1
  O    -0.05409585 +1  -2.28880067 +1   0.02220069 +1
  O    -1.92924332 +1  -1.23456020 +1  -0.01844639 +1
  H     1.94691370 +1  -0.94079254 +1   0.05352807 +1
  H     3.18009844 +1   1.24220821 +1   0.06088288 +1
  H    -1.82967108 +1   1.17051868 +1  -0.06314897 +1
  H    -1.61100332 +1   3.56472518 +1  -0.00120453 +1
  H     1.49055327 +1   4.35748013 +1   0.00154920 +1