PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
cyclobutadiene iron tricarbonyl r
3354 Cyclobutadiene iron tricarbonyl (Geo)
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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.
PULAY SHIFT=80 PM7
Cyclobutadiene iron tricarbonyl
<Fe-C(C=O)> <><C-Fe-C> <Fe-C(C4H4)> GR=PW91D
Fe 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.78555000 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.74934880 +1 99.3325600 +1 0.0000000 +0 1 2 0
C 2.06501400 +1 146.2300012 +1 159.4833681 +1 1 2 3
C 1.45000154 +1 77.2240181 +1 -92.1500121 +1 4 1 2
C 1.53221421 +1 64.2241627 +1 3.6079662 +1 4 1 2
C 1.43301572 +1 93.3780180 +1 60.6343326 +1 5 4 1
H 1.06590301 +1 132.9729888 +1 -121.1317585 +1 5 4 1
H 1.05708640 +1 133.4592719 +1 127.6124780 +1 4 1 2
H 1.05438835 +1 130.6105796 +1 142.6624449 +1 6 4 1
H 1.05747031 +1 134.7962390 +1 164.4457718 +1 7 5 4
C 1.77297855 +1 91.8233392 +1 -89.5691062 +1 1 2 3
O 1.15091144 +1 179.6386002 +1 -113.4852569 +1 2 1 3
O 1.15657385 +1 179.5461772 +1 138.4527976 +1 3 1 2
O 1.15243447 +1 178.9790021 +1 31.0232542 +1 12 1 2