PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

fe(c5h5)2r   3322 Fe(C5H5)2 D5d (Geo)

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    #  Species Formula
  3312 Iron(+) 6D(g) 4s(1)3d(6)Fe
  3313 Iron, cationFe
  3314 Iron, 3F(g) 3d(7)4s(1)Fe
  3315 Iron, atomFe
  3316 FeH(+) (Geo)HFe
  3317 FeH (Geo)HFe
  3318 Fe-CH3CH3Fe
  3319 Fe(III)Cp2(+) (FERRIC) (Geo)C10H10Fe
  3320 Fe(III)Cp2(+) (FERRIC)C10H10Fe
  3321 Fe(C5H5)2 D5dC10H10Fe
  3322 Fe(C5H5)2 D5d (Geo) C10H10Fe
  3323 Toluene-(2,2'-bipyridine)-iron(0) (Geo)C17H16N2Fe
  3324 Fe(II)(NH3)6H18N6Fe
  3325 Fe(II)(NH3)6 (Geo)H18N6Fe
  3326 Fe(III)(CN)6(3-) (JIHPAR) (Geo)C6N6Fe
  3327 Fe(III)(CN)6(3-)C6N6Fe
  3328 [Fe(II)(CN)6](4-) 1T1(g)C6N6Fe
  3329 [Fe(II)(CN)6](4-) 1T2(g)C6N6Fe
  3330 [Fe(II)(CN)6](4-)C6N6Fe
  3331 [Fe(II)(CN)6](4-) (Geo)C6N6Fe
  3332 Fe(II)(en)3C6H24N6Fe


REF: J. H. Callomon, E. Hirota, K. Kuchitsu, W. J. Lafferty, A. G. Maki, C. S. Pote, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 7, Springer, Berlin (1976).
  
 SYMMETRY PM7
Fe(C5H5)2 D5d
 GR=CHKL1976 <> <Fe-C>
 Fe     0.00000000 +0    0.0000000 +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
 XX     1.77499898 +1   90.0000000 +0   90.0000000 +0     1     2     3
  C     2.06400000 +1   36.3331328 +1    0.0000000 +0     1     4     2
  C     1.23054954 +1   90.0000000 +0   72.0000000 +0     4     1     2
  C     1.23054954 +0   90.0000000 +0  144.0000000 +0     4     1     2
  C     1.23054954 +0   90.0000000 +0 -144.0000000 +0     4     1     2
  C     1.23054954 +0   90.0000000 +0  -72.0000000 +0     4     1     2
  H     2.30105332 +1   92.4952271 +1    0.0000000 +0     4     1     2
  H     2.30105332 +0   92.4952271 +0   72.0000000 +0     4     1     2
  H     2.30105332 +0   92.4952271 +0  144.0000000 +0     4     1     2
  H     2.30105332 +0   92.4952271 +0 -144.0000000 +0     4     1     2
  H     2.30105332 +0   92.4952271 +0  -72.0000000 +0     4     1     2
 XX     1.77499898 +0   90.0000000 +0  180.0000000 +0     1     2     4
  C     1.23054954 +0   90.0000000 +0   36.0000000 +0    15     1     2
  C     1.23054954 +0   90.0000000 +0  108.0000000 +0    15     1     2
  C     1.23054954 +0   90.0000000 +0  180.0000000 +0    15     1     2
  C     1.23054954 +0   90.0000000 +0 -108.0000000 +0    15     1     2
  C     1.23054954 +0   90.0000000 +0  -36.0000000 +0    15     1     2
  H     2.30105332 +0   92.4952271 +0   36.0000000 +0    15     1     2
  H     2.30105332 +0   92.4952271 +0  108.0000000 +0    15     1     2
  H     2.30105332 +0   92.4952271 +0  180.0000000 +0    15     1     2
  H     2.30105332 +0   92.4952271 +0 -108.0000000 +0    15     1     2
  H     2.30105332 +0   92.4952271 +0  -36.0000000 +0    15     1     2