Accuracy

1-butene     63 1-Butene

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

    

    #  Species Formula
    53 1,3-ButadieneC4H6
    54 Bicyclobutane (Geo)C4H6
    55 BicyclobutaneC4H6
    56 2-Butyne (Geo)C4H6
    57 CyclobuteneC4H6
    58 Methyl cyclopropeneC4H6
    59 MethylenecyclopropaneC4H6
    60 1,3-Butadiene (Geo)C4H6
    61 2-Butenyl, cationC4H7
    62 Cyclobutyl, cationC4H7
    63 1-Butene C4H8
    64 1-Butene (Geo)C4H8
    65 cis-2-ButeneC4H8
    66 Cyclobutane (Geo)C4H8
    67 CyclobutaneC4H8
    68 Isobutene (Geo)C4H8
    69 IsobuteneC4H8
    70 trans-2-Butene (Geo)C4H8
    71 trans-2-ButeneC4H8
    72 Isobutyl, cationC4H9
    73 IsobutylC4H9


ΔHf: -0.2 kcal/mol,     REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
I.P.: 9.7 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
1-Butene
 HR=C&P1970 H=-0.20,0.13 I=9.7 IR=LLNBS82
 
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.33354372 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.49557924 +1  122.7303942 +1    0.0000000 +0     2     1     0
  C     1.52871151 +1  112.3474009 +1  180.0000000 +0     3     2     1
  H     1.07718959 +1  124.0168695 +1    0.0000000 +0     1     2     3
  H     1.07775688 +1  123.3648706 +1  180.0000000 +0     1     2     3
  H     1.08935541 +1  121.6278231 +1  180.0000000 +0     2     1     3
 XX     1.00000000 +0  123.7008560 +1    0.0000000 +0     3     2     1
  H     1.11123287 +1   52.5500534 +1   90.0000000 +0     3     8     2
  H     1.11123287 +0   52.5500534 +0  -90.0000000 +0     3     8     2
  H     1.09607568 +1  111.1962380 +1  180.0000000 +0     4     3     2
 XX     1.00000000 +0  128.3847076 +1    0.0000000 +0     4     3     2
  H     1.09598978 +1   53.8125197 +1   90.0000000 +0     4    12     3
  H     1.09598978 +0   53.8125197 +0  -90.0000000 +0     4    12     3
 
   9  1   10
   9  2   10
  13  1   14
  13  2   14