PM7 Accuracy

2-nitrobutane   1227 2-Nitrobutane

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    #  Species Formula
  1217 Methyl carbamateC2H5NO2
  1218 NitroethaneC2H5NO2
  1219 AlanineC3H7NO2
  1220 beta-AlanineC3H7NO2
  1221 IsopropylnitriteC3H7NO2
  1222 N-MethylglycineC3H7NO2
  1223 Propyl nitriteC3H7NO2
  1224 UrethaneC3H7NO2
  1225 Methyl cyanoacetateC4H5NO2
  1226 SuccinimideC4H5NO2
  1227 2-Nitrobutane C4H9NO2
  1228 2-NitroisobutaneC4H9NO2
  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


DHf: -39.1 kcal/mol,     REF: Assessment of Gaussian-3 and Density Functional Theories for a Larger Test Set" L. A. Curtiss, K. Raghavachari, P. C. Redfern, and J. A. Pople, Journal of Chemical Physics, 112, 7374 (2000).
  
 PM7
2-Nitrobutane
 H=-39.1 HR=G3-99
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.52531890  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.53754695  1  111.7596223  1    0.0000000  0     2     1     0
  C     1.52600876  1  111.7603532  1  169.3072387  1     3     2     1
  N     1.50647786  1  108.7915263  1  119.4164844  1     3     2     4
  O     1.21805038  1  117.3605433  1  117.8524986  1     5     3     2
  O     1.21688443  1  118.4539209  1  179.9585448  1     5     3     6
  H     1.09726986  1  111.0908402  1 -179.4557836  1     1     2     3
  H     1.09630940  1  112.0343663  1  119.8818064  1     1     2     8
  H     1.10842577  1  109.9122138  1  121.4585764  1     2     1     3
  H     1.11103109  1  110.2283750  1  115.7163100  1     2     1    10
  H     1.12396679  1  110.1211282  1  117.4950525  1     3     2     5
  H     1.10081632  1  111.8382807  1   60.6611032  1     4     3     2
  H     1.09866695  1  112.0167602  1  120.1885542  1     4     3    13
  H     1.09724797  1  111.1085114  1  119.7943326  1     4     3    14
  H     1.09820094  1  111.9694080  1  120.6961443  1     1     2     9