PM7 Accuracy

cyclobutene    118 Cyclobutene

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

   

    #  Species Formula
   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 BicyclobutaneC4H6
   117 2-Butyne (Geo)C4H6
   118 Cyclobutene C4H6
   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 CyclobutaneC4H8


DHf: 37.5 kcal/mol,     REF: J. B. Pedley, B. S. Iseard, "CATCH Tables of Silicon Compounds," University of Sussex, 1972
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.: 9.4 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
Cyclobutene
 D=0.13 I=9.43 IR=LLNBS82 HR=CATCH H=37.45,0.37 DR=NLM1967
 XX     0.00000000  0   -0.6719984  0    0.0000000  0     0     0     0
 XX     1.00000000  0    0.0000000  0    0.0000000  0     1     0     0
 XX     1.00000000  0   90.0000000  0    0.0000000  0     2     1     0
  C     0.67301365  1   90.0000000  0  180.0000000  0     1     2     3
  C     0.67301365  0   90.0000000  0    0.0000000  0     1     2     3
  C     1.52580813  1   94.4245081  1    0.0000000  0     4     1     2
  C     1.52580813  0   94.4245081  0    0.0000000  0     5     1     2
 XX     0.63356887  1  137.6987845  1  180.0000000  0     7     5     1
 XX     0.63356887  0  137.6987845  0  180.0000000  0     6     4     1
  H     0.88861825  1   89.8959497  1   90.1933633  1     9     6     4
  H     0.88861825  0   89.9012903  1  -90.1934317  1     9     6     4
  H     0.88861825  0   89.8972276  1  -90.1969482  1     8     7     5
  H     0.88861825  0   89.9025665  1   90.1969908  1     8     7     5
  H     1.05690667  1  136.7990607  1  179.9999768  1     5     1     2
  H     1.05690667  0  136.7990607  0  179.9999481  1     4     1     2
 
   4  1    5
   6  1    7
   6  2    7
   8  1    9
   8  2    9
  10  1   11   12   13
  14  1   15
  14  2   15