PM7 Accuracy

propyl nitrite   1223 Propyl nitrite

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    #  Species Formula
  1213 Methyl nitriteCH3NO2
  1214 NitromethaneCH3NO2
  1215 Ethyl nitriteC2H5NO2
  1216 GlycineC2H5NO2
  1217 Methyl carbamateC2H5NO2
  1218 NitroethaneC2H5NO2
  1219 AlanineC3H7NO2
  1220 beta-AlanineC3H7NO2
  1221 IsopropylnitriteC3H7NO2
  1222 N-MethylglycineC3H7NO2
  1223 Propyl nitrite C3H7NO2
  1224 UrethaneC3H7NO2
  1225 Methyl cyanoacetateC4H5NO2
  1226 SuccinimideC4H5NO2
  1227 2-NitrobutaneC4H9NO2
  1228 2-NitroisobutaneC4H9NO2
  1229 4-Aminobutanoic acidC4H9NO2
  1230 Isobutyl nitriteC4H9NO2
  1231 n-Butyl nitriteC4H9NO2
  1232 Sec-butyl nitriteC4H9NO2
  1233 t-Butyl nitriteC4H9NO2


DHf: -28.4 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
Propyl nitrite
 H=-28.4 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.53014099  1    0.0000000  0    0.0000000  0     1     0     0
  H     1.10271260  1  112.5817416  1    0.0000000  0     2     1     0
  O     1.43972593  1  103.2022424  1  117.8789894  1     2     1     3
  N     1.37922144  1  110.5704962  1 -179.9995440  1     4     2     1
  O     1.17697487  1  111.8473397  1 -179.8517778  1     5     4     2
  H     1.10830209  1  109.9637906  1  -60.9442112  1     1     2     3
  C     1.52511263  1  110.0531708  1  122.1871290  1     1     2     7
  H     1.10817875  1  109.9743103  1  122.1751111  1     1     2     8
  H     1.10275576  1  112.5461697  1  117.7833456  1     2     1     4
  H     1.09633368  1  111.7910323  1  -60.5011234  1     8     1     2
  H     1.09633591  1  111.7794396  1  120.7935395  1     8     1    11
  H     1.09730994  1  111.0063913  1  119.5931386  1     8     1    12