Accuracy
mn(co)5br
4211 Mn(CO)5Br
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Geometry predicted using PM7
ΔHf: -210.9 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)5Br
H=-210.9 HR=NIST
Mn 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.85530100 +0 0.0000000 +0 0.0000000 +0 1 0 0
C 1.92941500 +0 178.0097390 +0 0.0000000 +0 1 2 0
C 1.85474000 +0 90.4376511 +1 90.8395180 +1 1 2 3
C 1.94020000 +0 90.3920988 +1 -170.6565875 +1 1 2 4
O 1.14584210 +1 179.6981253 +1 -159.9568614 +1 4 1 2
O 1.14130474 +1 178.0517077 +1 123.0474567 +1 5 1 2
O 1.14200013 +1 179.1325316 +1 48.0475048 +1 3 1 4
O 1.14602775 +1 179.3667066 +1 -17.7939895 +1 2 1 4
C 1.84714918 +1 90.6746331 +1 -95.4497467 +1 1 2 5
O 1.14985904 +1 178.9309001 +1 -59.1534980 +1 10 1 2
Br 2.39615480 +1 180.0000000 +0 0.0000000 +0 1 10 2