PM7 Accuracy

bicyclobutane    116 Bicyclobutane

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    #  Species Formula
   106 DiacetyleneC4H2
   107 CH2=C=C=CH2 (Geo)C4H4
   108 CH2=C=C=CH2C4H4
   109 Vinylacetylene (Geo)C4H4
   110 VinylacetyleneC4H4
   111 1,2-ButadieneC4H6
   112 1,3-ButadieneC4H6
   113 1-ButyneC4H6
   114 2-ButyneC4H6
   115 Bicyclobutane (Geo)C4H6
   116 Bicyclobutane C4H6
   117 2-Butyne (Geo)C4H6
   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


DHf: 51.9 kcal/mol,     REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Dipole: 0.7 Debye,     REF: R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
  
 SYMMETRY PM7
Bicyclobutane
 D=0.68 HR=C&P1970 H=51.9 DR=NLM1967
 XX     1.08605534  0    2.1962364  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     0.74440884  1   90.0000000  0    0.0000000  0     1     2     3
  C     1.32372733  1   60.1987641  1   90.0000000  0     1     2     3
  C     0.74440884  0   90.0000000  0  180.0000000  0     1     2     3
  C     1.32372733  0   60.1987641  0  -90.0000000  0     1     2     3
  H     1.05609571  1  141.0624817  1  180.0000000  0     4     1     2
  H     1.08663604  1  123.6158858  1  180.0000000  0     5     1     7
  H     1.08605534  1  125.8350782  1    0.0000000  0     5     1     7
  H     1.05609571  0  141.0624817  0  180.0000000  0     6     1     2
  H     1.08663604  0  123.6158858  0  180.0000000  0     7     1     5
  H     1.08605534  0  125.8350782  0    0.0000000  0     7     1     5
 
   4  1    1    6
   5  1    1    7
   5  2    1    7
   8  1    1   11
   8  2    1   11
   9  1    1   12
   9  2    1   12
  10  1    1   13
  10  2    1   13