PM7 Accuracy

ethane     70 Ethane

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    #  Species Formula
    60 Acetylene (Geo)C2H2
    61 Vinyl, cationC2H3
    62 VinylC2H3
    63 Ethylene, cationC2H4
    64 Ethylene (Geo)C2H4
    65 EthyleneC2H4
    66 MethylmethyleneC2H4
    67 Ethyl, cationC2H5
    68 Ethyl radicalC2H5
    69 Ethane (Geo)C2H6
    70 Ethane C2H6
    71 Lithium acetylide (Geo)HLiC2
    72 Lithium acetylideHLiC2
    73 LiCH=CH2H3LiC2
    74 Ethyl lithiumH5LiC2
    75 Ethyl lithium (Geo)H5LiC2
    76 Dimethylberyllium (Geo)H6BeC2
    77 DimethylberylliumH6BeC2
    78 C2B4H6C2H6B4
    79 C2B4H6 (Geo)C2H6B4
    80 Carbon, trimerC3


DHf: -20.0 kcal/mol,     REF: NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
I.P.: 12.0 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
Ethane
 I=12.0 IR=LLNBS82 HR=NIST H=-20.04,0.12
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.52453975  1    0.0000000  0    0.0000000  0     1     0     0
  H     1.09584658  1  111.3764475  1    0.0000000  0     2     1     0
  H     1.09584658  1  111.3764475  1  120.0000000  1     2     1     3
  H     1.09584658  1  111.3764475  1 -120.0000000  1     2     1     3
  H     1.09584658  1  111.3764475  1   60.0000000  1     1     2     3
  H     1.09584658  1  111.3764475  1  180.0000000  1     1     2     3
  H     1.09584658  1  111.3764475  1  -60.0000000  1     1     2     3
 
   3  1    4    5    6    7    8
   3  2    4    5    6    7    8