PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
mn(co)5ch3
3258 Mn(CO)5CH3
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ΔHf: -179.5 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)5CH3
H=-179.5 HR=NIST
Mn 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.84091691 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.85925096 +1 93.3235321 +1 0.0000000 +0 1 2 0
C 1.85883006 +1 93.5274628 +1 90.1101864 +1 1 2 3
C 1.85814682 +1 93.1051181 +1 179.9724660 +1 1 2 3
C 1.85859049 +1 93.2098179 +1 -90.2671603 +1 1 2 3
C 2.09595276 +1 179.1276660 +1 -0.3241828 +1 1 2 3
O 1.14810869 +1 179.1229344 +1 -160.9390593 +1 4 1 2
O 1.14820087 +1 179.4055012 +1 140.9557035 +1 5 1 2
O 1.14806448 +1 179.5255887 +1 117.4821974 +1 3 1 2
O 1.15196295 +1 179.9619019 +1 68.8012334 +1 2 1 3
O 1.14811510 +1 179.5746155 +1 123.0225393 +1 6 1 2
H 1.08854627 +1 110.1539442 +1 -179.3654153 +1 7 1 3
H 1.08937697 +1 109.9642881 +1 60.4129903 +1 7 1 3
H 1.08943071 +1 109.7250098 +1 -59.2864863 +1 7 1 3