Accuracy

isobutane nitrile    381 Isobutane nitrile

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    #  Species Formula
   371 IsopropylamineC3H9N
   372 Trimethylamine (Geo)C3H9N
   373 n-PropylamineC3H9N
   374 TrimethylamineC3H9N
   375 (E)-2-ButenenitrileC4H5N
   376 (Z)-2-ButenenitrileC4H5N
   377 3-ButenenitrileC4H5N
   378 Pyrrole (Geo)C4H5N
   379 PyrroleC4H5N
   380 ButanenitrileC4H7N
   381 Isobutane nitrile C4H7N
   382 PyrrolidineC4H9N
   383 2-ButylamineC4H11N
   384 2-Methyl-1-propylamineC4H11N
   385 N-ButylamineC4H11N
   386 t-ButylamineC4H11N
   387 Pyridine (Geo)C5H5N
   388 PyridineC5H5N
   389 N-Methyl pyrroleC5H7N
   390 2-CyanobutaneC5H9N
   391 Butyl cyanideC5H9N


ΔHf: 5.6 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).
  

Isobutane nitrile
 H=5.6 HR=G3-99
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.53340725 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.53316983 +1  111.2869929 +1    0.0000000 +0     2     1     0
  C     1.45379140 +1  109.4847674 +1  121.2994601 +1     2     1     3
  N     1.15655127 +1  143.9125240 +1 -179.7351501 +1     4     1     2
  H     1.09725235 +1  111.6085408 +1  179.8648703 +1     1     2     3
  H     1.09738751 +1  111.7533247 +1  120.2283449 +1     1     2     6
  H     1.09668992 +1  111.0788936 +1  119.8221380 +1     1     2     7
  H     1.12786253 +1  108.7676492 +1  118.7981146 +1     2     1     4
  H     1.09742293 +1  111.7428964 +1   59.8327735 +1     3     2     1
  H     1.09727391 +1  111.6082680 +1  120.1922295 +1     3     2    10
  H     1.09665019 +1  111.0711933 +1  119.9742950 +1     3     2    11