PM7 Accuracy

propane     98 Propane

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    #  Species Formula
    88 Propyne (Geo)C3H4
    89 Allyl, cationC3H5
    90 Cyclopropyl, cationC3H5
    91 Propenyl, cationC3H5
    92 AllylC3H5
    93 Cyclopropane (Geo)C3H6
    94 CyclopropaneC3H6
    95 PropeneC3H6
    96 Propene (Geo)C3H6
    97 i-Propyl radicalC3H7
    98 Propane C3H8
    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
   106 DiacetyleneC4H2
   107 CH2=C=C=CH2 (Geo)C4H4
   108 CH2=C=C=CH2C4H4


DHf: -24.8 kcal/mol,     REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Dipole: 0.1 Debye,     REF: R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
I.P.: 11.5 eV,     REF: J. N. Murrell, W. Schmidt, J. Chem. Soc., Faraday Trans. 2, 68, 1709 (1972).
  
 SYMMETRY PM7
Propane
 D=0.08 I=11.5 HR=C&P1970 H=-24.83,0.14 IR=MS1972 DR=NLM1967 S=64.60 CP=17.59
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
 XX     5.00000000  0    0.0000000  0    0.0000000  0     1     0     0
 XX     5.00000000  0   90.0000000  0    0.0000000  0     2     1     0
  C     1.52935199  1   55.6102338  1    0.0000000  0     1     2     3
  C     1.52935199  0   55.6102338  0  180.0000000  0     1     2     3
 XX     5.00000000  0  128.0690820  1    0.0000000  0     5     1     2
 XX     5.00000000  0  128.0690820  0    0.0000000  0     4     1     2
  H     1.10670012  1  127.1022110  1   90.0000000  0     1     2     3
  H     1.10670012  0  127.1022110  0  -90.0000000  0     1     2     3
  H     1.09534441  1  111.2971548  1  180.0000000  0     4     1     2
  H     1.09534441  0  111.2971548  0  180.0000000  0     5     1     2
  H     1.09525991  1   53.7230541  1   90.0000000  0     4     7     1
  H     1.09525991  0   53.7230541  0  -90.0000000  0     4     7     1
  H     1.09525991  0   53.7230541  0  -90.0000000  0     5     6     1
  H     1.09525991  0   53.7230541  0   90.0000000  0     5     6     1
 
   4  1    5
   4  2    5
   6  2    7
   8  1    9
   8  2    9
  10  1   11
  10  2   11
  12  1   13   14   15
  12  2   13   14   15