Accuracy

butaner     74 n-Butane (Geo)

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    #  Species Formula
    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
    74 n-Butane (Geo) C4H10
    75 Isobutane (Geo)C4H10
    76 IsobutaneC4H10
    77 n-Butane, transC4H10
    78 Cyclopentadienyl, anionC5H5
    79 Cyclopentadiene (Geo)C5H6
    80 CyclopentadieneC5H6
    81 1,2-Dimethyl cyclopropeneC5H8
    82 1,4-PentadieneC5H8
    83 Bicyclo(2.1.0)-pentaneC5H8
    84 1,cis-3-PentadieneC5H8


REF: R. A. Bonham, L. S. Bartell, J. Am. Chem. Soc., 81, 3491 (1959).
  

n-Butane
 <C1-C2> <C2-C3> <C-C-C> GR=BB1959
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.53300000 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.53300000 +1  112.8000000 +1    0.0000000 +0     2     1     0
  C     1.52853147 +1  110.9396829 +1  179.9890567 +1     3     2     1
  H     1.09560530 +1  111.2200572 +1 -179.9037231 +1     4     3     2
  H     1.09556431 +1  111.4378218 +1   60.1650755 +1     4     3     2
  H     1.09558509 +1  111.4481562 +1  -59.9632525 +1     4     3     2
 XX     1.00000000 +0  124.6196350 +0    0.0000000 +0     3     2     1
  H     1.10610985 +1   52.8710113 +1   89.8113110 +1     3     8     2
  H     1.10606204 +1   52.9024602 +1  -89.8556652 +1     3     8     2
 XX     1.00000000 +0  124.6196350 +0    0.0000000 +0     2     3     4
  H     1.10632494 +1   52.8451730 +1   89.7225992 +1     2    11     3
  H     1.10628250 +1   52.8762885 +1  -89.7662598 +1     2    11     3
  H     1.09575162 +1  111.4690649 +1  -59.9809055 +1     1     2     3
  H     1.09573806 +1  111.4595373 +1   60.1699874 +1     1     2     3
  H     1.09576690 +1  111.2112313 +1 -179.9086792 +1     1     2     3