Accuracy

butanenitrile    380 Butanenitrile

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

    

    #  Species Formula
   370 CyclopropylamineC3H7N
   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 Butanenitrile C4H7N
   381 Isobutane nitrileC4H7N
   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


ΔHf: 7.5 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.
  

Butanenitrile
 H=7.45 HR=NIST
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.52593370 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.53894232 +1  110.6270661 +1    0.0000000 +0     2     1     0
  C     1.44396330 +1  110.6365832 +1  179.7852401 +1     3     2     1
  N     1.15687879 +1  144.3576943 +1  179.9765666 +1     4     2     3
  H     1.09624387 +1  111.8656712 +1  -60.2648838 +1     1     2     3
  H     1.09623904 +1  111.8529553 +1  120.7919061 +1     1     2     6
  H     1.09758252 +1  111.0199668 +1  119.5966279 +1     1     2     7
  H     1.10832829 +1  110.1208368 +1  121.9059057 +1     2     1     3
  H     1.10821859 +1  110.1342305 +1  116.2138363 +1     2     1     9
  H     1.11694016 +1  109.9206218 +1 -122.2227850 +1     3     2     4
  H     1.11651498 +1  109.9720453 +1 -115.4464077 +1     3     2    11