PM7 Accuracy

  1279 Phenol, 2-[(phenylimino)methyl]-, N-oxide

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    #  Species Formula
  1269 2,2,6,6-Tetramethyl-4-oxo-1-piperidinyloxyC9H16NO2
  1270 1-Hydroxy-2,2,6,6-tetramethyl-4-piperidinoneC9H17NO2
  1271 4-Hydroxy-2,2,6,6-tetramethyl-1-piperidinyloxyC9H18NO2
  1272 1-Hydroxy-2,2,6,6-tetramethyl-4-piperidinolC9H19NO2
  1273 1-Nitroso-2-naphthalenolC10H7NO2
  1274 1-Nitroso-4-naphthalenolC10H7NO2
  1275 2-Nitroso-1-naphthalenolC10H7NO2
  1276 N,N-Dimethyl 4-methoxybenzamideC10H13NO2
  1277 1-NitroadamantaneC10H15NO2
  1278 2-NitroadamantaneC10H15NO2
  1279 Phenol, 2-[(phenylimino)methyl]-, N-oxide C13H11NO2
  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 PropanediamideC3H6N2O2
  1288 Pyrazine-1,4-dioxideC4H4N2O2
  1289 UracilC4H4N2O2



DHf: 12.9 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.

  

Phenol, 2-[(phenylimino)methyl]-, N-oxide
 H=12.9 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0                     0.0000
  C     1.39877544  1    0.0000000  0    0.0000000  0     1     0     0   0.0000
  C     1.39653649  1  120.1962462  1    0.0000000  0     2     1     0   0.0000
  C     1.40319814  1  119.0023937  1    0.6306534  1     3     2     1   0.0000
  C     1.40277237  1  121.3420862  1   -1.6221621  1     4     3     2   0.0000
  C     1.39672512  1  118.8259606  1    1.5278489  1     5     4     3   0.0000
  N     1.47124616  1  117.8934673  1 -178.7627144  1     4     3     5   0.0000
  C     1.32486783  1  120.4755182  1 -141.1774865  1     7     4     3   0.0000
  C     1.45461623  1  128.2814304  1  178.7548618  1     8     7     4   0.0000
  C     1.41418560  1  127.1896818  1   23.2438909  1     9     8     7   0.0000
  C     1.42356927  1  120.9489303  1  177.8635056  1    10     9     8   0.0000
  C     1.37895583  1  119.9838352  1    0.3359954  1    11    10     9   0.0000
  C     1.41203559  1  120.1010773  1    0.1370191  1    12    11    10   0.0000
  C     1.38293840  1  119.9399547  1   -0.3917276  1    13    12    11   0.0000
  O     1.27504092  1  114.1395176  1  178.9849825  1     7     4     8   0.0000
  O     1.34314240  1  125.9734451  1 -177.4279384  1    10     9    11   0.0000
  H     1.09035204  1  119.8964325  1  179.9753644  1     1     2     3   0.0000
  H     1.09056572  1  120.1128784  1 -179.6662090  1     2     1     3   0.0000
  H     1.09485362  1  121.2499300  1 -179.1794473  1     3     2     4   0.0000
  H     1.09003939  1  121.1098849  1 -179.0387481  1     5     4     6   0.0000
  H     1.09027806  1  119.6771931  1  179.9240356  1     6     5     4   0.0000
  H     1.10304290  1  117.5383699  1 -177.6856894  1     8     7     9   0.0000
  H     1.08925457  1  117.8030037  1  179.9914899  1    11    10    12   0.0000
  H     1.09012880  1  120.3888970  1  179.8854145  1    12    11    13   0.0000
  H     1.08668425  1  119.5410391  1 -179.9903579  1    13    12    14   0.0000
  H     1.09110188  1  119.3024269  1 -179.9532481  1    14    13    12   0.0000
  H     1.05256467  1  113.8752261  1  -19.3357553  1    16    10     9   0.0000