PM7 Accuracy

2-nitroisobutane   1228 2-Nitroisobutane

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    #  Species Formula
  1218 NitroethaneC2H5NO2
  1219 AlanineC3H7NO2
  1220 beta-AlanineC3H7NO2
  1221 IsopropylnitriteC3H7NO2
  1222 N-MethylglycineC3H7NO2
  1223 Propyl nitriteC3H7NO2
  1224 UrethaneC3H7NO2
  1225 Methyl cyanoacetateC4H5NO2
  1226 SuccinimideC4H5NO2
  1227 2-NitrobutaneC4H9NO2
  1228 2-Nitroisobutane C4H9NO2
  1229 4-Aminobutanoic acidC4H9NO2
  1230 Isobutyl nitriteC4H9NO2
  1231 n-Butyl nitriteC4H9NO2
  1232 Sec-butyl nitriteC4H9NO2
  1233 t-Butyl nitriteC4H9NO2
  1234 DiethanolamineC4H11NO2
  1235 N-MethylmaleimideC5H5NO2
  1236 GlutarimideC5H7NO2
  1237 N-MethylsuccinimideC5H7NO2
  1238 ProlineC5H9NO2


DHf: -42.2 kcal/mol,     REF: Yu. K. Knobel, E. A. Miroschnichenko, Yu. A. Lebedev, Dokl. Akad. Nauk SSSR, 190, 348 (1970).
  
 PM7
2-Nitroisobutane
 H=-42.2 HR=KML1970
  C    -0.01792301  1  -0.01059411  1   0.00386019  1
  C     1.51163403  1   0.01453587  1   0.02519211  1
  C     2.04348427  1   1.44492952  1   0.00418626  1
  H     3.14208620  1   1.47418703  1  -0.02965636  1
  C     2.06408504  1  -0.76346546  1   1.22144392  1
  N     1.98312833  1  -0.71166030  1  -1.23031698  1
  H     1.72384780  1   1.99765132  1   0.89499480  1
  H     1.69321513  1   2.00140544  1  -0.87730491  1
  H    -0.40741267  1  -1.03822737  1  -0.05739077  1
  H    -0.42945221  1   0.54404919  1  -0.84921193  1
  H    -0.42926381  1   0.43970166  1   0.91541557  1
  H     1.72569848  1  -0.32057582  1   2.16607594  1
  H     3.16156763  1  -0.77066056  1   1.23898827  1
  H     1.73251878  1  -1.81243264  1   1.21429699  1
  O     2.67071865  1  -0.10815097  1  -2.03253029  1
  O     1.64274946  1  -1.87367894  1  -1.36823535  1