Accuracy

fe(co)3(c4h6)   3354 Fe(CO)3(C4H6)

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    #  Species Formula
  3344 FeCO(1,3-C4H6)2 (Geo)C9H12OFe
  3345 FeO2 3B1O2Fe
  3346 FeO2 5B2O2Fe
  3347 Fe(OH)2H2O2Fe
  3348 Methyl iron(III) dihydroxide (Geo)CH5O2Fe
  3349 FeCp(CO)2(CN) (ACODUR) (Geo)C8H5NO2Fe
  3350 FeCp(CO)2(CN) (ACODUR)C8H5NO2Fe
  3351 FeCp(CO)2(MECN)(+) (CPACFE) (Geo)C9H8NO2Fe
  3352 FeCp(CO)2(MECN)(+) (CPACFE)C9H8NO2Fe
  3353 Cyclobutadiene iron tricarbonyl (Geo)C7H4O3Fe
  3354 Fe(CO)3(C4H6) C7H6O3Fe
  3355 Fe(CO)4(2-) (FUZHUD) (Geo)C4O4Fe
  3356 Fe(CO)4(2-)C4O4Fe
  3357 Fe(CO)4H2C4H2O4Fe
  3358 Fe(CO)4H2 (Geo)C4H2O4Fe
  3359 Fe(CO)4(C2H4)C6H4O4Fe
  3360 Fe(CO)4(C2H4) (Geo)C6H4O4Fe
  3361 Fe(CO)4(Acetonitrile)C6H3NO4Fe
  3362 Fe(CO)2(NO)2C2N2O4Fe
  3363 Fe(CO)2(NO)2 (Geo)C2N2O4Fe
  3364 bis(Pyridine)-tetra-aqua-iron(ii) (NEJBOT01) (Geo)C10H18N2O4Fe


ΔHf: -85.8 kcal/mol,     REF: G.Pilcher and H. A. Skinner, The Chemistry of the Metal-Carbon Bond, F. R. Hartley and S. Patai, Eds., Wiley, New York, pp. 43-90 (1982).
Dipole: 2.1 Debye,     REF: A. L. McClellan, "Tables of Experimental Dipole Moments," Vol 2, Rahara Enterprises, El Cerrito, (1974).
  
 PULAY PM7
Fe(CO)3(C4H6)
 HR=PS1982 DR=MCC1974 D=2.1 H=-85.8
 Fe     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     2.02194229 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.77268986 +1   91.0232965 +1    0.0000000 +0     1     2     0
  C     1.77573930 +1  103.5503445 +1   90.3485501 +1     1     2     3
  C     1.77340257 +1  165.5317739 +1 -107.6687484 +1     1     2     3
  O     1.15348222 +1  178.8731029 +1  115.8326071 +1     3     1     2
  O     1.15246157 +1  178.8812413 +1 -126.2848703 +1     4     1     2
  O     1.15345069 +1  178.7845531 +1  178.4079214 +1     5     1     2
  C     1.47694124 +1   77.9037452 +1  100.3838975 +1     2     1     3
  C     1.38305170 +1  115.4252525 +1   50.0632594 +1     9     2     1
  C     2.02147771 +1   81.8707112 +1  -66.7386366 +1     1     2     9
  H     1.08526268 +1  120.3105946 +1  -14.6808853 +1     2     1     3
  H     1.09198059 +1  115.1207792 +1 -144.4995560 +1     2     1     3
  H     1.08413591 +1  120.6528442 +1 -127.1269533 +1     9     2     1
  H     1.08383134 +1  123.8529599 +1 -177.2898370 +1    10     9     2
  H     1.09202851 +1  115.3595074 +1  -48.0422440 +1    11     1     2
  H     1.08503594 +1  120.2256719 +1 -177.9611561 +1    11     1     2