Accuracy

n-butyl nitrite   1227 n-Butyl nitrite

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    #  Species Formula
  1217 IsopropylnitriteC3H7NO2
  1218 N-MethylglycineC3H7NO2
  1219 Propyl nitriteC3H7NO2
  1220 UrethaneC3H7NO2
  1221 Methyl cyanoacetateC4H5NO2
  1222 SuccinimideC4H5NO2
  1223 2-NitrobutaneC4H9NO2
  1224 2-NitroisobutaneC4H9NO2
  1225 4-Aminobutanoic acidC4H9NO2
  1226 Isobutyl nitriteC4H9NO2
  1227 n-Butyl nitrite C4H9NO2
  1228 Sec-butyl nitriteC4H9NO2
  1229 t-Butyl nitriteC4H9NO2
  1230 DiethanolamineC4H11NO2
  1231 N-MethylmaleimideC5H5NO2
  1232 GlutarimideC5H7NO2
  1233 N-MethylsuccinimideC5H7NO2
  1234 ProlineC5H9NO2
  1235 5-Aminovaleric acidC5H11NO2
  1236 N,N-Dimethylglycine methyl esterC5H11NO2
  1237 tert-Pentyl nitriteC5H11NO2


ΔHf: -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