Accuracy

3-penten-2-one    773 3-Penten-2-one

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

    

    #  Species Formula
   763 ButanalC4H8O
   764 IsobutanalC4H8O
   765 Methyl ethyl ketoneC4H8O
   766 TetrahydrofuranC4H8O
   767 Diethyl etherC4H10O
   768 t-ButanolC4H10O
   769 C-C-C-C-C-O (Geo)C5O
   770 2,3-Dihydro-5-methyl-furanC5H8O
   771 2-EthylacroleinC5H8O
   772 3,4-Dihydro-2H-pyranC5H8O
   773 3-Penten-2-one C5H8O
   774 CyclopentanoneC5H8O
   775 Diethyl ketoneC5H10O
   776 TetrahydropyranC5H10O
   777 t-Butyl methyl etherC5H12O
   778 Phenoxy, anionC6H5O
   779 PhenolC6H6O
   780 4-Methyl-3-penten-2-oneC6H10O
   781 CyclohexanoneC6H10O
   782 Methyl neopentyl ketoneC6H12O
   783 Di-isopropyl etherC6H14O


ΔHf: -32.6 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
3-Penten-2-one
 H=-32.6 HR=NIST
  O     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.21004478 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.47358569 +1  121.9889426 +1    0.0000000 +0     2     1     0
  C     1.34058269 +1  120.5089552 +1    0.0448568 +1     3     2     1
  C     1.48529466 +1  122.9852067 +1 -179.9571165 +1     4     3     2
  C     1.50178694 +1  121.1020137 +1  179.9867534 +1     2     1     3
  H     1.08466644 +1  116.6713579 +1 -179.9999270 +1     3     2     4
  H     1.09656430 +1  120.8710128 +1  179.9717700 +1     4     3     5
  H     1.10144846 +1  111.5515244 +1  -59.2455508 +1     5     4     3
  H     1.10146365 +1  111.5172479 +1  119.1014945 +1     5     4     9
  H     1.09870982 +1  112.7009365 +1  120.4401818 +1     5     4    10
  H     1.09741570 +1  111.3682451 +1  120.3817482 +1     6     2     1
  H     1.09750606 +1  111.3242195 +1  120.3509792 +1     6     2    12
  H     1.10071605 +1  111.1513704 +1  119.7795871 +1     6     2    13