Accuracy

1-Nitroso-4-naphthalenol   1271 1-Nitroso-4-naphthalenol

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    #  Species Formula
  1261 8-Aminocaprylic acidC8H17NO2
  1262 2-Methyl-1H-isoindole-1,3(2H)-dioneC9H7NO2
  1263 NitromesityleneC9H11NO2
  1264 PhenylalanineC9H11NO2
  1265 Phenylalanine Ca-Cb-Cc should be 113.6 (Geo)C9H11NO2
  1266 2,2,6,6-Tetramethyl-4-oxo-1-piperidinyloxyC9H16NO2
  1267 1-Hydroxy-2,2,6,6-tetramethyl-4-piperidinoneC9H17NO2
  1268 4-Hydroxy-2,2,6,6-tetramethyl-1-piperidinyloxyC9H18NO2
  1269 1-Hydroxy-2,2,6,6-tetramethyl-4-piperidinolC9H19NO2
  1270 1-Nitroso-2-naphthalenolC10H7NO2
  1271 1-Nitroso-4-naphthalenol C10H7NO2
  1272 2-Nitroso-1-naphthalenolC10H7NO2
  1273 N,N-Dimethyl 4-methoxybenzamideC10H13NO2
  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


ΔHf: 17.8 kcal/mol,     REF: 6-31G(d) basis set using the B3LYP Density Functional
  
 PM7
1-Nitroso-4-naphthalenol
 H=17.8 HR=B3LYP
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.37313468 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.41517648 +1  120.6849398 +1    0.0000000 +0     2     1     0
  C     1.37267772 +1  120.0318092 +1    0.0155898 +1     3     2     1
  C     1.41737148 +1  120.0931614 +1    0.0102102 +1     4     3     2
  C     1.41946978 +1  120.5243811 +1   -0.0222894 +1     1     2     3
  C     1.43279779 +1  122.7589200 +1 -179.9925134 +1     6     1     2
  C     1.38425067 +1  120.9883738 +1  179.9845786 +1     7     6     1
  C     1.40466488 +1  120.9228743 +1    0.0066863 +1     8     7     6
  C     1.38092252 +1  118.3804151 +1    0.0002421 +1     9     8     7
  N     1.43080420 +1  116.3244616 +1  179.9614631 +1     7     6     8
  O     1.19196528 +1  117.7908368 +1  179.7074644 +1    11     7     6
  H     1.09536519 +1  119.8307794 +1 -179.9969563 +1     8     7     9
  H     1.09270120 +1  120.8141327 +1 -179.9948087 +1     1     2     6
  H     1.09012719 +1  120.4462063 +1 -179.9839372 +1     2     1     3
  H     1.08790522 +1  119.1678303 +1 -179.9847993 +1     3     2     4
  H     1.09163904 +1  121.1245127 +1  179.9725622 +1     4     3     5
  H     1.08469317 +1  119.9460452 +1 -179.9907555 +1     9     8    10
  O     1.35036563 +1  122.6393110 +1 -179.9775102 +1    10     9     8
  H     0.99194876 +1  112.5803603 +1   -0.0185135 +1    19    10     9