Accuracy

isobutyl nitrite   1226 Isobutyl nitrite

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    #  Species Formula
  1216 beta-AlanineC3H7NO2
  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 nitrite C4H9NO2
  1227 n-Butyl nitriteC4H9NO2
  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


ΔHf: -36.1 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
Isobutyl nitrite
 H=-36.1 HR=NIST
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     1.43273312 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     1.37907669 +1  111.4691078 +1    0.0000000 +0     2     1     0
  O     1.17728732 +1  111.8881728 +1 -178.2772009 +1     3     2     1
  C     1.53680432 +1  108.3497089 +1  100.9138322 +1     1     2     3
  H     1.11998680 +1  108.1386856 +1   34.7783794 +1     5     1     2
  C     1.52960223 +1  110.7986673 +1 -119.1687572 +1     5     1     6
  C     1.53078572 +1  109.3438927 +1 -122.1071715 +1     5     1     7
  H     1.10239070 +1  111.9158194 +1 -124.6950867 +1     1     2     5
  H     1.09567880 +1  111.7531955 +1  -62.1635472 +1     8     5     1
  H     1.09540336 +1  111.8059652 +1  121.0641630 +1     8     5    10
  H     1.09690924 +1  110.9271026 +1  119.4933802 +1     8     5    11
  H     1.10651522 +1  101.9965152 +1 -116.6602434 +1     1     2     9
  H     1.09706460 +1  111.3389132 +1   55.8901324 +1     7     5     1
  H     1.09540141 +1  111.8939807 +1 -120.2556598 +1     7     5    14
  H     1.09581438 +1  111.2517764 +1 -120.1439076 +1     7     5    15