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

cr(co)4(piperidine)2   3166 Cr(CO)4(Piperidine)2

(Previous)     (Back)     (Next)        

   

    #  Species Formula
  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)2C14H10N2O4Cr
  3166 Cr(CO)4(Piperidine)2 C14H20N2O4Cr
  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
  3176 Chromium hexacarbonyl (Geo)C6O6Cr


ΔHf: -189.0 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.
  
 SHIFT=10 PM7
Cr(CO)4(Piperidine)2
 H=-189.0 HR=NIST
  N     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.48865654 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.54402355 +1  111.4070380 +1    0.0000000 +0     2     1     0
  C     1.53281690 +1  110.2320717 +1  -59.6540264 +1     3     2     1
  C     1.53288842 +1  109.8987938 +1   52.8749550 +1     4     3     2
  C     1.48857862 +1  105.9560707 +1   63.5624781 +1     1     2     3
 Cr     1.86597748 +1  126.9472683 +1 -175.9638217 +1     1     2     6
  C     2.05579522 +1   89.5612167 +1   41.1442061 +1     7     1     2
  C     2.05161135 +1   90.3190013 +1  179.4603152 +1     7     1     8
  C     2.05500819 +1   89.7472992 +1  -85.2908365 +1     7     1     9
  C     2.05137447 +1   90.4428695 +1 -179.5418558 +1     7     1    10
  O     1.15412132 +1  138.0608401 +1 -178.4906847 +1    10     1     7
  O     1.15410816 +1  137.8597008 +1 -176.4963166 +1    11     1     7
  O     1.15403778 +1  137.5537775 +1  176.3996471 +1     9     1     7
  O     1.15385346 +1  137.5993648 +1  178.9852956 +1     8     1     7
  N     1.86607415 +1   90.3404461 +1 -179.1098244 +1     7    11     1
  C     1.48872241 +1  126.9809168 +1 -140.2740263 +1    16     7    11
  C     1.54379982 +1  111.3155546 +1 -111.4237556 +1    17    16     7
  C     1.53302200 +1  110.0440062 +1  -60.1444024 +1    18    17    16
  C     1.53299255 +1  109.9273590 +1   53.0270122 +1    19    18    17
  C     1.48869599 +1  126.9653028 +1 -174.4685807 +1    16     7    17
  H     1.11257819 +1  110.2177075 +1 -121.7942105 +1     2     1     3
  H     1.10965090 +1  109.9711347 +1 -116.5795878 +1     2     1    22
  H     1.10356120 +1  110.0342540 +1 -122.0676886 +1     3     2     4
  H     1.10575740 +1  109.8040585 +1 -116.5745232 +1     3     2    24
  H     1.10576976 +1  110.1380953 +1 -121.4904606 +1     4     3     5
  H     1.10503255 +1  110.3523396 +1 -116.5593413 +1     4     3    26
  H     1.10342326 +1  110.5134077 +1 -175.0032916 +1     5     4     3
  H     1.10561681 +1  110.0872702 +1 -117.0471767 +1     5     4    28
  H     1.10966695 +1  109.9604117 +1  174.3486266 +1     6     1     2
  H     1.11255366 +1  110.3027299 +1 -116.5789773 +1     6     1    30
  H     1.11252302 +1  110.2691015 +1 -121.8198592 +1    17    16    18
  H     1.10963783 +1  109.9596131 +1 -116.5540970 +1    17    16    32
  H     1.10347955 +1  110.0769772 +1 -122.0029346 +1    18    17    19
  H     1.10564136 +1  109.8767006 +1 -116.6411061 +1    18    17    34
  H     1.10581247 +1  110.0980549 +1 -121.4567922 +1    19    18    20
  H     1.10497085 +1  110.3763502 +1 -116.5462799 +1    19    18    36
  H     1.10349390 +1  110.4893752 +1 -174.8186784 +1    20    19    18
  H     1.10564804 +1  110.0578751 +1 -116.9969568 +1    20    19    38
  H     1.10965753 +1  109.9663947 +1  -10.1710857 +1    21    16     7
  H     1.11250585 +1  110.2883947 +1 -116.5683037 +1    21    16    40