PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
fe(c5h5)2 d5d
3321 Fe(C5H5)2 D5d
(Previous)
(Back)
(Next)
ΔHf: 57.8 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).
PM7
Fe(C5H5)2 D5d
HR=PS1982 H=57.8 HWT=3
Fe 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 2.16960733 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.44520138 +1 70.5868990 +1 0.0000000 +0 2 1 0
C 1.44518788 +1 108.0205695 +1 60.8375103 +1 3 2 1
C 1.44547444 +1 107.9824981 +1 0.1170145 +1 4 3 2
C 1.44525849 +1 108.0088679 +1 -0.0911314 +1 5 4 3
H 1.07485202 +1 130.4043126 +1 -120.9436240 +1 2 1 3
H 1.07492095 +1 125.7502635 +1 172.8533826 +1 3 2 4
H 1.07481672 +1 125.7986463 +1 172.5402665 +1 4 3 5
H 1.07485383 +1 125.7722730 +1 172.7091990 +1 5 4 6
H 1.07486798 +1 125.7769393 +1 172.7052577 +1 6 5 4
C 2.16902369 +1 110.9355839 +1 121.7061450 +1 1 2 3
C 1.44525461 +1 70.5848354 +1 121.6683704 +1 12 1 2
C 1.44523278 +1 108.0038946 +1 60.8710910 +1 13 12 1
C 1.44534492 +1 108.0013209 +1 0.0787690 +1 14 13 12
C 1.44546964 +1 70.5635480 +1 118.1505191 +1 12 1 13
H 1.07486726 +1 130.4148037 +1 120.9168204 +1 12 1 16
H 1.07488780 +1 125.7697057 +1 172.7842570 +1 13 12 14
H 1.07483276 +1 125.7728334 +1 172.5993112 +1 14 13 15
H 1.07485344 +1 125.7754419 +1 172.6081459 +1 15 14 13
H 1.07485490 +1 125.7490685 +1 126.4042108 +1 16 12 1