PM7 Accuracy

cyclobutane    128 Cyclobutane

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    #  Species Formula
   118 CyclobuteneC4H6
   119 Methyl cyclopropeneC4H6
   120 MethylenecyclopropaneC4H6
   121 1,3-Butadiene (Geo)C4H6
   122 2-Butenyl, cationC4H7
   123 Cyclobutyl, cationC4H7
   124 1-ButeneC4H8
   125 1-Butene (Geo)C4H8
   126 cis-2-ButeneC4H8
   127 Cyclobutane (Geo)C4H8
   128 Cyclobutane C4H8
   129 Isobutene (Geo)C4H8
   130 IsobuteneC4H8
   131 trans-2-Butene (Geo)C4H8
   132 trans-2-ButeneC4H8
   133 Isobutyl, cationC4H9
   134 IsobutylC4H9
   135 n-Butane (Geo)C4H10
   136 Isobutane (Geo)C4H10
   137 IsobutaneC4H10
   138 n-Butane, transC4H10


DHf: 6.8 kcal/mol,     REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
I.P.: 10.7 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
Cyclobutane
 I=10.7 IR=LLNBS82 HR=C&P1970 H=6.78,0.14
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.55229725  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.55229725  0   89.9974896  1    0.0000000  0     1     2     0
  C     1.55229725  0   44.9985778  1  179.9942621  1     3     2     1
  H     1.09162906  1  114.5061388  1  117.0844724  1     1     2     3
  H     1.09163129  1  114.5162818  1 -117.0988933  1     1     2     3
  H     1.09167182  1  114.5026960  1 -117.0871030  1     4     2     1
  H     1.09167553  1  114.5124721  1  117.0926888  1     4     2     1
  H     1.09164479  1  114.5148714  1  117.1042112  1     2     1     3
  H     1.09164519  1  114.5034726  1 -117.0797522  1     2     1     3
  H     1.09165715  1  114.5024931  1  117.0799669  1     3     1     2
  H     1.09165685  1  114.5139287  1 -117.1044470  1     3     1     2
 
   9  1   10
   9  2   10
  13  1   14
  13  2   14