Accuracy
mn(co)5(c6h5)
3258 Mn(CO)5(C6H5)
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Geometry predicted using PM7
ΔHf: -140.8 kcal/mol, REF: NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
PM7
Mn(CO)5(C6H5)
H=-140.8 HR=NIST
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.40271654 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.39602335 +1 121.0805246 +1 0.0000000 +0 2 1 0
C 1.39119080 +1 120.6224271 +1 -0.0057710 +1 3 2 1
C 1.39130537 +1 118.9146505 +1 -0.0103649 +1 4 3 2
C 1.40286338 +1 117.6826237 +1 0.0242313 +1 1 2 3
Mn 2.06263616 +1 121.1976060 +1 -179.9635601 +1 1 2 3
C 1.86233162 +1 86.9529377 +1 45.6110021 +1 7 1 2
C 1.86234506 +1 87.0123641 +1 -134.3710265 +1 7 1 2
C 1.86239233 +1 87.0222845 +1 134.6414774 +1 7 1 2
C 1.86230109 +1 87.0234461 +1 -45.4089396 +1 7 1 2
O 1.14704761 +1 179.6086146 +1 0.0688934 +1 10 7 1
O 1.14700595 +1 179.6082097 +1 0.0109463 +1 11 7 1
O 1.14702709 +1 179.5806333 +1 -0.0015993 +1 9 7 1
O 1.14702420 +1 179.5649736 +1 -0.0516358 +1 8 7 1
C 1.84364647 +1 179.9678896 +1 66.0257067 +1 7 1 2
O 1.15158704 +1 179.9739878 +1 0.0016775 +1 16 7 8
H 1.08958566 +1 122.7066064 +1 -179.9887023 +1 2 1 6
H 1.08857730 +1 119.5453523 +1 -179.9950484 +1 3 2 1
H 1.08603618 +1 120.5633811 +1 179.9863462 +1 4 3 2
H 1.08859167 +1 119.8325904 +1 -179.9846352 +1 5 4 3
H 1.08955010 +1 122.7708231 +1 179.9814660 +1 6 1 2