Accuracy

fe-ch3   3317 Fe-CH3

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    #  Species Formula
  3307 Mn2(CO)10 (Geo)C10O10Mn2
  3308 Mn2(CO)10C2 (JIPVOT) (Geo)C12O10Mn2
  3309 Mn2(CO)8(CF2)2 (DOFPET) (Geo)C10O8F4Mn2
  3310 Mn(II)2Cl6O4(=) (IPRAMN01) (Geo)H8O4Cl6Mn2
  3311 Iron(+) 6D(g) 4s(1)3d(6)Fe
  3312 Iron, cationFe
  3313 Iron, 3F(g) 3d(7)4s(1)Fe
  3314 Iron, atomFe
  3315 FeH(+) (Geo)HFe
  3316 FeH (Geo)HFe
  3317 Fe-CH3 CH3Fe
  3318 Fe(III)Cp2(+) (FERRIC) (Geo)C10H10Fe
  3319 Fe(III)Cp2(+) (FERRIC)C10H10Fe
  3320 Fe(C5H5)2 D5dC10H10Fe
  3321 Fe(C5H5)2 D5d (Geo)C10H10Fe
  3322 Toluene-(2,2'-bipyridine)-iron(0) (Geo)C17H16N2Fe
  3323 Fe(II)(NH3)6H18N6Fe
  3324 Fe(II)(NH3)6 (Geo)H18N6Fe
  3325 Fe(III)(CN)6(3-) (JIHPAR) (Geo)C6N6Fe
  3326 Fe(III)(CN)6(3-)C6N6Fe
  3327 [Fe(II)(CN)6](4-) 1T1(g)C6N6Fe


Dipole: 0.9 Debye,     REF: C. W. Bauschlicher, S.R. Langhoff, H. Partridge, and L. A. Barnes, J. Chem. Phys., 91, 2399 (1989).
  
 UHF PULAY SEXTET SYMMETRY PM7
Fe-CH3
 DR=BLPB1989 D=0.9
 
 Fe     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.99320967 +1    0.0000000 +0    0.0000000 +0     1     0     0
  H     1.08092963 +1  108.8822408 +1    0.0000000 +0     2     1     0
  H     1.08092963 +1  108.8822408 +1  120.0000000 +1     2     1     3
  H     1.08092963 +1  108.8822408 +1 -120.0000000 +1     2     1     3
 
   3  1    4    5
   3  2    4    5