PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
fe(co)3(c4h6)
3355 Fe(CO)3(C4H6)
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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