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

FeCO(1,3-C4H6)2   3344 FeCO(1,3-C4H6)2

(Previous)     (Back)     (Next)        

   

    #  Species Formula
  3334 cis-Dicyanotetra(methylisocyanide) iron(ii) (CNMCFE) (Geo)C10H12N6Fe
  3335 Ferrous tris(ortho phenantholine)C36H24N6Fe
  3336 Ferrous tris(ortho phenantholine) (Geo)C36H24N6Fe
  3337 FeO(+)OFe
  3338 FeOOFe
  3339 FeO (Geo)OFe
  3340 FeOHHOFe
  3341 FeOH (Geo)HOFe
  3342 FeC9 (BUDFEC01) (Geo)C9H12OFe
  3343 FeC9 (BUDFEC01)C9H12OFe
  3344 FeCO(1,3-C4H6)2 C9H12OFe
  3345 FeCO(1,3-C4H6)2 (Geo)C9H12OFe
  3346 FeO2 3B1O2Fe
  3347 FeO2 5B2O2Fe
  3348 Fe(OH)2H2O2Fe
  3349 Methyl iron(III) dihydroxide (Geo)CH5O2Fe
  3350 FeCp(CO)2(CN) (ACODUR) (Geo)C8H5NO2Fe
  3351 FeCp(CO)2(CN) (ACODUR)C8H5NO2Fe
  3352 FeCp(CO)2(MECN)(+) (CPACFE) (Geo)C9H8NO2Fe
  3353 FeCp(CO)2(MECN)(+) (CPACFE)C9H8NO2Fe
  3354 Cyclobutadiene iron tricarbonyl (Geo)C7H4O3Fe


ΔHf: 7.7 kcal/mol,     REF: Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
  
 KING PM7
FeCO(1,3-C4H6)2
 H=7.7 HR=PW91D
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.44791769 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.42922391 +1  115.4159649 +1    0.0000000 +0     2     1     0
  C     1.44772512 +1  115.4303444 +1   -0.2025725 +1     3     2     1
  C     3.18855521 +1   90.0299365 +1   90.5017848 +1     1     2     3
  C     1.44294735 +1   90.2821412 +1   -0.8640352 +1     5     1     2
  C     1.43206704 +1  116.1699534 +1  -89.5329564 +1     6     5     1
  C     1.44357266 +1  116.0755800 +1   -0.1395614 +1     7     6     5
 Fe     2.13242611 +1   70.4210893 +1   52.6701404 +1     7     6     8
  C     1.81740658 +1  122.4681300 +1 -103.1609612 +1     9     7     6
  O     1.14657787 +1  148.0203961 +1 -179.3227555 +1    10     7     9
  H     1.08793043 +1  120.6295383 +1 -145.3546411 +1     1     2     5
  H     1.08620312 +1  118.6664215 +1 -138.4605482 +1     1     2    12
  H     1.08440350 +1  122.0507777 +1 -177.9663076 +1     2     1     3
  H     1.08440334 +1  122.4630598 +1 -177.6296983 +1     3     2     4
  H     1.08798680 +1  120.5888067 +1   55.2420865 +1     4     3     2
  H     1.08626055 +1  118.6418760 +1  138.1961907 +1     4     3    16
  H     1.08668447 +1   78.1984424 +1  119.3822916 +1     5     1     6
  H     1.08788879 +1  133.8664199 +1  104.8847135 +1     5     1    18
  H     1.08581415 +1  121.8219478 +1  177.0789082 +1     6     5     7
  H     1.08556764 +1  121.9627219 +1  124.7102591 +1     7     6     9
  H     1.08670004 +1  118.7248348 +1  166.4240706 +1     8     7     6
  H     1.08798295 +1  120.7411680 +1  139.0030323 +1     8     7    22