PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
mn2(co)9
3306 Mn2(CO)9
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ΔHf: -314.5 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.
PULAY SHIFT=1 UHF PM7
Mn2(CO)9
HR=NIST H=-314.48
Mn 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
Mn 3.01434032 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.85330560 +1 140.7724347 +1 0.0000000 +0 1 2 0
C 1.90236159 +1 46.8618938 +1 0.0152662 +1 1 2 3
C 1.86685225 +1 89.8512756 +1 90.8466987 +1 1 2 4
O 1.14835145 +1 154.2047505 +1 -179.6928885 +1 3 2 1
O 1.17081091 +1 153.7401976 +1 -179.4291742 +1 4 1 2
O 1.14728531 +1 178.5758763 +1 177.3253600 +1 5 1 2
C 1.86697304 +1 89.6590313 +1 178.4930259 +1 1 2 5
C 1.85997663 +1 125.1352671 +1 -89.1629752 +1 1 2 9
C 2.16287860 +1 39.2738883 +1 -0.3240034 +1 1 2 10
O 1.14735734 +1 122.6051091 +1 -179.9307967 +1 9 2 1
O 1.14703566 +1 147.6413538 +1 -179.8329880 +1 10 2 1
O 1.17435398 +1 116.8793166 +1 -179.9154140 +1 11 1 2
C 1.87195127 +1 124.4216952 +1 0.0103194 +1 2 1 3
C 1.86489000 +1 121.6983238 +1 121.2627074 +1 2 1 15
C 1.86502360 +1 122.4054479 +1 116.5019438 +1 2 1 16
O 1.14571279 +1 149.3087631 +1 -179.8463028 +1 15 1 2
O 1.14665735 +1 142.3477642 +1 178.5733657 +1 16 1 2
O 1.14657749 +1 142.6046760 +1 -178.6337872 +1 17 1 2