PM7 Accuracy

cyclopropylamine    474 Cyclopropylamine

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

   

    #  Species Formula
   464 Dimethyl nitrogen, anionC2H6N
   465 DimethylamineC2H7N
   466 EthylamineC2H7N
   467 Dimethylamine (Geo)C2H7N
   468 N,N-Dimethylamine diboraneC2H11B2N
   469 CH.C.CNHC3N
   470 CH.C.CN (Geo)HC3N
   471 AcrylonitrileC3H3N
   472 Acrylonitrile (Geo)C3H3N
   473 Ethyl cyanideC3H5N
   474 Cyclopropylamine C3H7N
   475 IsopropylamineC3H9N
   476 Trimethylamine (Geo)C3H9N
   477 n-PropylamineC3H9N
   478 TrimethylamineC3H9N
   479 Trimethyamine-Borane adductH12BC3N
   480 Trimethylborane-Ammonia adductH12BC3N
   481 (E)-2-ButenenitrileC4H5N
   482 (Z)-2-ButenenitrileC4H5N
   483 3-ButenenitrileC4H5N
   484 Pyrrole (Geo)C4H5N


DHf: 18.4 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.
  
 PM7
Cyclopropylamine
 H=18.42 HR=NIST
  C     0.00022729  1   0.00918268  1   0.00915952  1
  C     1.50549970  1   0.15396931  1   0.10533013  1
  C     0.64916524  1   1.38993421  1  -0.03969365  1
  N    -0.73839083  1  -0.44898909  1   1.16462716  1
  H    -0.43200106  1  -0.40382045  1  -0.91480513  1
  H     2.12641202  1  -0.17460329  1  -0.72299902  1
  H     2.01489716  1  -0.04497498  1   1.04394826  1
  H     0.65618558  1   1.94808455  1  -0.96927855  1
  H     0.54548503  1   2.07060028  1   0.79716000  1
  H    -0.31958985  1  -0.18242057  1   2.03996204  1
  H    -1.70077469  1  -0.14849169  1   1.14707016  1