PM7 Accuracy

propene     95 Propene

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

   

    #  Species Formula
    85 Cyclopropene (Geo)C3H4
    86 CyclopropeneC3H4
    87 PropyneC3H4
    88 Propyne (Geo)C3H4
    89 Allyl, cationC3H5
    90 Cyclopropyl, cationC3H5
    91 Propenyl, cationC3H5
    92 AllylC3H5
    93 Cyclopropane (Geo)C3H6
    94 CyclopropaneC3H6
    95 Propene C3H6
    96 Propene (Geo)C3H6
    97 i-Propyl radicalC3H7
    98 PropaneC3H8
    99 Propane (Geo)C3H8
   100 Isopropyl lithiumH7LiC3
   101 Isopropyl lithium (Geo)H7LiC3
   102 Trimethyborane (Geo)H9BC3
   103 TrimethylboraneH9BC3
   104 Carbon, tetramerC4
   105 Diacetylene (Geo)C4H2


DHf: 4.9 kcal/mol,     REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Dipole: 0.4 Debye,     REF: R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
I.P.: 9.9 eV,     REF: A. Katrib, J. W. Rabalais, J. Phys. Chem., 77, 2358 (1973).
  
 SYMMETRY PM7
Propene
 D=0.37 HR=C&P1970 I=9.88 H=4.88,0.16 IR=KR1973 DR=NLM1967
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.33308790  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.48949102  1  123.5109676  1    0.0000000  0     2     1     0
 XX     5.00000000  0  127.3153704  1  180.0000000  0     3     2     1
  H     1.09810034  1  112.8655821  1    0.0000000  0     3     2     1
  H     1.09998314  1   53.5840920  1   90.0000000  0     3     4     5
  H     1.09998314  0   53.5840920  0  -90.0000000  0     3     4     5
  H     1.09045022  1  121.7048817  1  180.0000000  0     2     1     3
  H     1.07794579  1  123.3935309  1  180.0000000  0     1     2     3
  H     1.07748072  1  123.9811395  1    0.0000000  0     1     2     3
 
   2  1    3
   4  1    5    6    7    8    9
   4  2    5    6    7    8    9
   4  3    6    8
   5  3    7    9