PM7 Accuracy

n-butyl nitrite   1231 n-Butyl nitrite

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    #  Species Formula
  1221 IsopropylnitriteC3H7NO2
  1222 N-MethylglycineC3H7NO2
  1223 Propyl nitriteC3H7NO2
  1224 UrethaneC3H7NO2
  1225 Methyl cyanoacetateC4H5NO2
  1226 SuccinimideC4H5NO2
  1227 2-NitrobutaneC4H9NO2
  1228 2-NitroisobutaneC4H9NO2
  1229 4-Aminobutanoic acidC4H9NO2
  1230 Isobutyl nitriteC4H9NO2
  1231 n-Butyl nitrite C4H9NO2
  1232 Sec-butyl nitriteC4H9NO2
  1233 t-Butyl nitriteC4H9NO2
  1234 DiethanolamineC4H11NO2
  1235 N-MethylmaleimideC5H5NO2
  1236 GlutarimideC5H7NO2
  1237 N-MethylsuccinimideC5H7NO2
  1238 ProlineC5H9NO2
  1239 5-Aminovaleric acidC5H11NO2
  1240 N,N-Dimethylglycine methyl esterC5H11NO2
  1241 tert-Pentyl nitriteC5H11NO2


DHf: -34.8 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
n-Butyl nitrite
 H=-34.8 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.52870170  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.53238906  1  110.6793891  1    0.0000000  0     2     1     0
  C     1.52775757  1  110.3798640  1  179.1757351  1     3     2     1
  O     1.43223913  1  109.2083493  1  171.2963020  1     4     3     2
  N     1.38136091  1  111.2326445  1   85.9383651  1     5     4     3
  O     1.17664609  1  111.8128174  1 -178.6175529  1     6     5     4
  H     1.09594620  1  111.5348281  1  -60.0658156  1     1     2     3
  H     1.09607462  1  111.5093024  1  120.1973829  1     1     2     8
  H     1.09573487  1  111.2599764  1  119.8707440  1     1     2     9
  H     1.10689759  1  109.8244594  1  121.9433009  1     2     1     3
  H     1.10693492  1  109.8129468  1  116.1399876  1     2     1    11
  H     1.10740111  1  110.4134297  1  121.8745030  1     3     2     4
  H     1.10719381  1  110.3714568  1  116.1889015  1     3     2    13
  H     1.10312758  1  112.4222372  1  123.9012368  1     4     3     5
  H     1.10681641  1  112.6289237  1  124.1748336  1     4     3    15