PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
cr(co)5(piperidine)
3171 Cr(CO)5(Piperidine)
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ΔHf: -200.0 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.
UHF PULAY PM7
Cr(CO)5(Piperidine)
H=-200.0 HR=NIST
N 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.47829516 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.54278053 +1 111.5898416 +1 0.0000000 +0 2 1 0
C 1.53229028 +1 110.5246378 +1 -57.8239927 +1 3 2 1
C 1.53213279 +1 109.9948257 +1 52.8483783 +1 4 3 2
C 1.47863571 +1 108.1227974 +1 61.4397449 +1 1 2 3
Cr 1.93525486 +1 125.9821432 +1 -115.5443862 +1 1 2 3
C 2.01783511 +1 90.6966344 +1 43.4304513 +1 7 1 2
C 1.97239180 +1 179.7467620 +1 40.8238341 +1 7 1 2
C 2.01635387 +1 91.5287857 +1 -136.7810090 +1 7 1 2
C 2.01728562 +1 90.8790676 +1 134.1369874 +1 7 1 2
C 2.01634138 +1 91.4388069 +1 -45.6422100 +1 7 1 2
O 1.15701928 +1 179.7701190 +1 -15.4914661 +1 11 7 1
O 1.16284166 +1 179.6540996 +1 133.1615862 +1 9 7 11
O 1.15710323 +1 179.4051851 +1 94.2216977 +1 12 7 1
O 1.15692105 +1 179.6873662 +1 -152.4676333 +1 10 7 1
O 1.15697920 +1 179.5992163 +1 39.5710011 +1 8 7 1
H 1.11378178 +1 110.0747218 +1 -60.5188210 +1 2 1 6
H 1.11230496 +1 109.7514260 +1 -176.9292909 +1 2 1 6
H 1.10454939 +1 109.9283143 +1 179.9570769 +1 3 2 1
H 1.10681193 +1 109.6893376 +1 63.6828505 +1 3 2 1
H 1.10611718 +1 110.2603695 +1 -68.9789727 +1 4 3 2
H 1.10623711 +1 110.2076768 +1 174.6014010 +1 4 3 2
H 1.10435028 +1 110.5642224 +1 -175.3178749 +1 5 4 3
H 1.10661077 +1 110.1212892 +1 67.7630229 +1 5 4 3
H 1.11190664 +1 109.7571339 +1 176.1984551 +1 6 1 2
H 1.11350852 +1 110.2283493 +1 59.6740173 +1 6 1 2