Accuracy
cr(co)4(py)2
3164 Cr(CO)4(Py)2
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Geometry predicted using PM7
ΔHf: -92.7 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.
SHIFT=80 PULAY PM7
Cr(CO)4(Py)2
H=-92.7 HR=NIST
N 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.36884455 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.39374180 +1 123.7702795 +1 0.0000000 +0 2 1 0
C 1.39257683 +1 119.4252147 +1 0.1003112 +1 3 2 1
C 1.39276245 +1 118.1191826 +1 0.0078459 +1 4 3 2
C 1.36912839 +1 115.4908327 +1 -0.1494045 +1 1 2 3
Cr 2.11153714 +1 122.3208116 +1 179.7370022 +1 1 2 3
C 1.98412498 +1 90.0264497 +1 45.0889254 +1 7 1 2
C 1.98427559 +1 89.9931690 +1 -134.8852802 +1 7 1 2
C 1.98428050 +1 90.0428150 +1 135.1390135 +1 7 1 2
C 1.98414855 +1 90.0018391 +1 -44.9138074 +1 7 1 2
O 1.16450221 +1 179.8483096 +1 127.1675762 +1 10 7 1
O 1.16448954 +1 179.9640018 +1 -49.2796899 +1 11 7 1
O 1.16446408 +1 179.9911365 +1 51.1378744 +1 9 7 1
O 1.16451071 +1 179.9169244 +1 -124.0718161 +1 8 7 1
N 2.11244439 +1 179.9637307 +1 -108.2835141 +1 7 1 2
C 1.36883872 +1 122.2121928 +1 44.9304970 +1 16 7 9
C 1.39363636 +1 123.7531592 +1 179.9221617 +1 17 16 7
C 1.39254341 +1 119.4320440 +1 -0.0058176 +1 18 17 16
C 1.39268900 +1 118.1184771 +1 0.0198392 +1 19 18 17
C 1.36892387 +1 122.2684074 +1 -135.1311833 +1 16 7 9
H 1.09817700 +1 116.3585468 +1 179.8994542 +1 2 1 6
H 1.08900458 +1 119.8846954 +1 -179.9090083 +1 3 2 1
H 1.08736768 +1 120.9574826 +1 179.9902386 +1 4 3 2
H 1.08901220 +1 120.6679742 +1 179.9566533 +1 5 4 3
H 1.09815459 +1 116.3745303 +1 -179.9235317 +1 6 1 2
H 1.09819972 +1 116.3812661 +1 -0.0798006 +1 17 16 7
H 1.08901358 +1 119.8877364 +1 179.9989509 +1 18 17 16
H 1.08731008 +1 120.9520354 +1 -179.9769943 +1 19 18 17
H 1.08898285 +1 120.6695257 +1 179.9836315 +1 20 19 18
H 1.09814114 +1 116.3726343 +1 0.0850316 +1 21 16 7