PM7 Accuracy

allene     83 Allene

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    #  Species Formula
    73 LiCH=CH2H3LiC2
    74 Ethyl lithiumH5LiC2
    75 Ethyl lithium (Geo)H5LiC2
    76 Dimethylberyllium (Geo)H6BeC2
    77 DimethylberylliumH6BeC2
    78 C2B4H6C2H6B4
    79 C2B4H6 (Geo)C2H6B4
    80 Carbon, trimerC3
    81 Cyclopropenyl, cationC3H3
    82 Propynyl, cationC3H3
    83 Allene C3H4
    84 Allene (Geo)C3H4
    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


DHf: 45.6 kcal/mol,     REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
I.P.: 10.1 eV,     REF: R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
  
 SYMMETRY PM7
Allene
 I=10.07 IR=LLNBS82 HR=C&P1970 H=45.63,0.27
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.30120333  1    0.0000000  0    0.0000000  0     1     0     0
  H     1.08136619  1  123.6584142  1    0.0000000  0     2     1     0
  H     1.08136619  0  123.6584142  0  180.0000000  0     2     1     3
 XX     5.00000000  0   90.0000000  0    0.0000000  0     1     2     3
  C     1.30120333  0   90.0000000  0  180.0000000  0     1     5     2
  H     1.08136619  1  123.6584142  1   90.0000000  1     6     1     5
  H     1.08136619  1  123.6584142  1  -90.0000000  1     6     1     5
 
   2  1    6
   3  1    4    7    8
   3  2    4    7    8