Accuracy

propyl nitrite   1219 Propyl nitrite

(Previous)     (Back)     (Next)         Geometry predicted using PM7

    

    #  Species Formula
  1209 Methyl nitriteCH3NO2
  1210 NitromethaneCH3NO2
  1211 Ethyl nitriteC2H5NO2
  1212 GlycineC2H5NO2
  1213 Methyl carbamateC2H5NO2
  1214 NitroethaneC2H5NO2
  1215 AlanineC3H7NO2
  1216 beta-AlanineC3H7NO2
  1217 IsopropylnitriteC3H7NO2
  1218 N-MethylglycineC3H7NO2
  1219 Propyl nitrite C3H7NO2
  1220 UrethaneC3H7NO2
  1221 Methyl cyanoacetateC4H5NO2
  1222 SuccinimideC4H5NO2
  1223 2-NitrobutaneC4H9NO2
  1224 2-NitroisobutaneC4H9NO2
  1225 4-Aminobutanoic acidC4H9NO2
  1226 Isobutyl nitriteC4H9NO2
  1227 n-Butyl nitriteC4H9NO2
  1228 Sec-butyl nitriteC4H9NO2
  1229 t-Butyl nitriteC4H9NO2


ΔHf: -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