PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
mn(co)5(c6h5ch2)
3260 Mn(CO)5(C6H5CH2)
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ΔHf: -151.9 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)5(C6H5CH2)
H=-151.9 HR=NIST
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.40335604 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.39158018 +1 120.5750784 +1 0.0000000 +0 2 1 0
C 1.39352259 +1 120.3396741 +1 -0.1771247 +1 3 2 1
C 1.39362565 +1 119.5434039 +1 -0.5921284 +1 4 3 2
C 1.39140049 +1 120.3434345 +1 0.5867250 +1 5 4 3
Mn 3.04291514 +1 113.8024526 +1 -138.2210512 +1 1 2 3
C 1.87019173 +1 64.5715701 +1 69.6016339 +1 7 1 2
C 1.86027598 +1 112.3446147 +1 -110.6066714 +1 7 1 2
C 1.86167726 +1 86.4524698 +1 160.2627644 +1 7 1 2
C 1.86220313 +1 86.3565417 +1 -21.3861472 +1 7 1 2
O 1.14755497 +1 179.2356057 +1 25.0832410 +1 10 7 1
O 1.14752107 +1 178.9748274 +1 -21.2901511 +1 11 7 1
O 1.14785292 +1 179.7572734 +1 -171.5273843 +1 9 7 1
O 1.14595639 +1 177.1422194 +1 166.1927346 +1 8 7 1
C 1.84351789 +1 155.9959058 +1 69.0675878 +1 7 1 2
O 1.15148986 +1 179.2515923 +1 -154.8931861 +1 16 7 1
C 2.11487857 +1 86.0450387 +1 86.1064866 +1 7 9 11
H 1.08643685 +1 119.8780789 +1 -178.9457249 +1 2 1 3
H 1.08909122 +1 119.8004555 +1 -179.9717395 +1 3 2 1
H 1.08671595 +1 120.2293379 +1 179.8445813 +1 4 3 2
H 1.08911794 +1 119.8532012 +1 -179.1575380 +1 5 4 3
H 1.08643265 +1 119.5465461 +1 -178.8728250 +1 6 5 4
H 1.10303408 +1 111.4194481 +1 -29.6861104 +1 18 1 2
H 1.10301113 +1 111.4528889 +1 -148.9576211 +1 18 1 2