Accuracy
Mn(CO)C8 (BUTMNC) r
3240 Mn(CO)C8 (BUTMNC) (Geo)
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REF: The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
UHF PM7
Mn(CO)C8 (BUTMNC)
<Mn-C(O)> <><> <Mn-C> GR=CCDC
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 3.46297600 +1 0.0000000 +0 0.0000000 +0 1 0 0
Mn 1.83593336 +1 31.1360565 +1 0.0000000 +0 1 2 0
C 2.14572100 +1 91.3679334 +1 162.7934589 +1 3 1 2
H 2.22782680 +1 51.1719716 +1 176.8880346 +1 2 1 3
H 1.79027283 +1 65.1661473 +1 -91.2908646 +1 5 2 1
O 1.14999002 +1 147.5180746 +1 -179.6302538 +1 1 2 3
C 1.43888692 +1 69.5216485 +1 158.1812881 +1 4 3 1
C 1.44414660 +1 119.4854899 +1 -52.4971685 +1 8 4 3
C 1.44516366 +1 79.2771010 +1 115.8732265 +1 2 1 5
C 1.44095115 +1 119.2710265 +1 0.4020435 +1 9 8 4
C 1.43898645 +1 119.0585871 +1 -26.6612127 +1 10 2 1
H 1.09943632 +1 120.5157871 +1 175.0698250 +1 8 4 9
H 1.09906261 +1 119.9391782 +1 174.8902765 +1 9 8 11
H 1.09914241 +1 119.9632691 +1 174.7467617 +1 10 2 12
H 1.09228167 +1 110.0686552 +1 -118.6925323 +1 4 3 8
H 1.09238013 +1 118.3310620 +1 -127.7762157 +1 4 3 16
H 1.09320415 +1 122.6243232 +1 -49.6602335 +1 11 9 8
H 1.09300894 +1 119.5789113 +1 -145.9615015 +1 11 9 18
H 1.09292275 +1 122.7308642 +1 -50.0303381 +1 12 10 2
H 1.09318390 +1 119.6604787 +1 -146.1649891 +1 12 10 20
H 1.09989857 +1 144.8302643 +1 127.4632661 +1 2 1 10
C 1.09348832 +1 32.9445786 +1 19.1587306 +1 5 2 6