Accuracy

cyclobutane     67 Cyclobutane

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    #  Species Formula
    57 CyclobuteneC4H6
    58 Methyl cyclopropeneC4H6
    59 MethylenecyclopropaneC4H6
    60 1,3-Butadiene (Geo)C4H6
    61 2-Butenyl, cationC4H7
    62 Cyclobutyl, cationC4H7
    63 1-ButeneC4H8
    64 1-Butene (Geo)C4H8
    65 cis-2-ButeneC4H8
    66 Cyclobutane (Geo)C4H8
    67 Cyclobutane C4H8
    68 Isobutene (Geo)C4H8
    69 IsobuteneC4H8
    70 trans-2-Butene (Geo)C4H8
    71 trans-2-ButeneC4H8
    72 Isobutyl, cationC4H9
    73 IsobutylC4H9
    74 n-Butane (Geo)C4H10
    75 Isobutane (Geo)C4H10
    76 IsobutaneC4H10
    77 n-Butane, transC4H10


ΔHf: 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
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
 
   2  1    3    4