PM7 Accuracy

isopropylnitrite   1221 Isopropylnitrite

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

   

    #  Species Formula
  1211 Nitrous acid, cisHNO2
  1212 Nitrous acid, transHNO2
  1213 Methyl nitriteCH3NO2
  1214 NitromethaneCH3NO2
  1215 Ethyl nitriteC2H5NO2
  1216 GlycineC2H5NO2
  1217 Methyl carbamateC2H5NO2
  1218 NitroethaneC2H5NO2
  1219 AlanineC3H7NO2
  1220 beta-AlanineC3H7NO2
  1221 Isopropylnitrite C3H7NO2
  1222 N-MethylglycineC3H7NO2
  1223 Propyl nitriteC3H7NO2
  1224 UrethaneC3H7NO2
  1225 Methyl cyanoacetateC4H5NO2
  1226 SuccinimideC4H5NO2
  1227 2-NitrobutaneC4H9NO2
  1228 2-NitroisobutaneC4H9NO2
  1229 4-Aminobutanoic acidC4H9NO2
  1230 Isobutyl nitriteC4H9NO2
  1231 n-Butyl nitriteC4H9NO2


DHf: -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