Accuracy

isopropylnitrite   1217 Isopropylnitrite

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    #  Species Formula
  1207 Nitrous acid, cisHNO2
  1208 Nitrous acid, transHNO2
  1209 Methyl nitriteCH3NO2
  1210 NitromethaneCH3NO2
  1211 Ethyl nitriteC2H5NO2
  1212 GlycineC2H5NO2
  1213 Methyl carbamateC2H5NO2
  1214 NitroethaneC2H5NO2
  1215 AlanineC3H7NO2
  1216 beta-AlanineC3H7NO2
  1217 Isopropylnitrite C3H7NO2
  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 nitriteC4H9NO2


ΔHf: -31.9 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.
  
 PM7
Isopropylnitrite
 H=-31.9 HR=NIST
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.52525960 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.52488179 +1  112.7931397 +1    0.0000000 +0     2     1     0
  O     1.44621490 +1  105.1749023 +1  113.8272775 +1     2     1     3
  N     1.37463843 +1  111.2640488 +1  118.6304055 +1     4     2     1
  O     1.17808691 +1  112.0945483 +1 -179.8323873 +1     5     4     2
  H     1.09695216 +1  111.2745400 +1 -179.6421906 +1     1     2     3
  H     1.09800811 +1  111.3225879 +1  119.2516608 +1     1     2     7
  H     1.09504138 +1  111.4058157 +1  120.2585581 +1     1     2     8
  H     1.11314283 +1  111.4045360 +1  119.9289856 +1     2     1     4
  H     1.09806349 +1  111.3709294 +1   58.8433803 +1     3     2     1
  H     1.09714821 +1  111.2718380 +1  119.1888049 +1     3     2    11
  H     1.09505310 +1  111.3720501 +1  120.5038771 +1     3     2    12