Accuracy

2-nitrobutane   1223 2-Nitrobutane

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    #  Species Formula
  1213 Methyl carbamateC2H5NO2
  1214 NitroethaneC2H5NO2
  1215 AlanineC3H7NO2
  1216 beta-AlanineC3H7NO2
  1217 IsopropylnitriteC3H7NO2
  1218 N-MethylglycineC3H7NO2
  1219 Propyl nitriteC3H7NO2
  1220 UrethaneC3H7NO2
  1221 Methyl cyanoacetateC4H5NO2
  1222 SuccinimideC4H5NO2
  1223 2-Nitrobutane C4H9NO2
  1224 2-NitroisobutaneC4H9NO2
  1225 4-Aminobutanoic acidC4H9NO2
  1226 Isobutyl nitriteC4H9NO2
  1227 n-Butyl nitriteC4H9NO2
  1228 Sec-butyl nitriteC4H9NO2
  1229 t-Butyl nitriteC4H9NO2
  1230 DiethanolamineC4H11NO2
  1231 N-MethylmaleimideC5H5NO2
  1232 GlutarimideC5H7NO2
  1233 N-MethylsuccinimideC5H7NO2


ΔHf: -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