Accuracy
fe(co)4(c2h4)
3359 Fe(CO)4(C2H4)
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Geometry predicted using PM7
ΔHf: -129.2 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: 1.5 Debye, REF: A. L. McClellan, "Tables of Experimental Dipole Moments," Vol 2, Rahara Enterprises, El Cerrito, (1974).
PULAY SHIFT=80 PM7
Fe(CO)4(C2H4)
HR=PS1982 DR=MCC1974 D=1.5 H=-129.2
Fe 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.98456928 +1 0.0000000 +0 0.0000000 +0 1 0 0
XX 1.00000000 +0 90.0000000 +0 0.0000000 +0 1 2 0
C 1.63882463 +1 79.9331220 +1 179.7888548 +1 3 1 2
C 1.82345066 +1 86.9610729 +1 89.2203254 +1 1 2 3
C 1.76365024 +1 111.5203336 +1 -179.6122380 +1 1 2 3
C 1.82343788 +1 86.9560135 +1 -88.2771577 +1 1 2 3
O 1.15488943 +1 148.5574783 +1 179.9444095 +1 4 3 1
O 1.14495228 +1 179.6990384 +1 156.1511198 +1 5 1 2
O 1.15475995 +1 177.6756694 +1 -179.7357689 +1 6 1 2
O 1.14495808 +1 179.6635798 +1 -155.9803015 +1 7 1 2
C 1.50535151 +1 67.7459241 +1 -0.4754645 +1 2 1 3
H 1.08364734 +1 121.2164577 +1 -111.0366063 +1 2 1 3
H 1.08373745 +1 121.2185617 +1 110.1667054 +1 2 1 3
H 1.08362306 +1 118.3221829 +1 114.5504783 +1 12 2 1
H 1.08360469 +1 118.3051333 +1 -114.5438616 +1 12 2 1