PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

cr(co)4(py)2   3165 Cr(CO)4(Py)2

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    #  Species Formula
  3155 Cr(CO)3(C10H8)C13H8O3Cr
  3156 Hexamethylbenzene chromium tricarbonylC15H18O3Cr
  3157 Cr(CO)3(C6H5-NMe2)C11H11NO3Cr
  3158 CrO4, anionO4Cr
  3159 Chromate ion (Geo)O4Cr
  3160 Cr(CO)4, anionC4O4Cr
  3161 Cr(CO)3(C6H5-CHO)C10H6O4Cr
  3162 Cr(CO)3(Ph-O-Me)C10H8O4Cr
  3163 Cr(CO)4(C7)C11H8O4Cr
  3164 Cr(O-t-butyl)4C16H36O4Cr
  3165 Cr(CO)4(Py)2 C14H10N2O4Cr
  3166 Cr(CO)4(Piperidine)2C14H20N2O4Cr
  3167 Cr(NO)4N4O4Cr
  3168 Cr(NO)4 (Geo)N4O4Cr
  3169 Cr(CO)5C5O5Cr
  3170 Cr(CO)5(Py)C10H5NO5Cr
  3171 Cr(CO)5(Piperidine)C10H10NO5Cr
  3172 Cr(III)(H2O)6 (3+) (TAPBUH) (Geo)H12O6Cr
  3173 Cr(II)(H2O)6H12O6Cr
  3174 Cr(II)(H2O)6 (Geo)H12O6Cr
  3175 Chromium hexacarbonylC6O6Cr


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