Accuracy

in(iii)cbr3 (petnux)   5472 In(III)CBr3 (PETNUX)

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    #  Species Formula
  5462 InH3-GaH3, complex (Geo)H6GaIn
  5463 Indium selenideSeIn
  5464 Indium selenide, complex (Geo)SeIn
  5465 Indium bromide (Geo)BrIn
  5466 Indium bromideBrIn
  5467 In(III)C2Br2(-) (MASMBI) (Geo)C2H6Br2In
  5468 In(III)C2Br2(-) (MASMBI)C2H6Br2In
  5469 Indium tribromide (Geo)Br3In
  5470 Indium tribromideBr3In
  5471 In(III)CBr3 (PETNUX) (Geo)C6H14N2SBr3In
  5472 In(III)CBr3 (PETNUX) C6H14N2SBr3In
  5473 In(((I)ClBr3(-) (BUPNAB) (Geo)ClBr3In
  5474 In(((I)ClBr3(-) (BUPNAB)ClBr3In
  5475 Indium, dimerIn2
  5476 In(III)C2N2 (AMDMIN) (Geo)C8H24N2In2
  5477 In(III)C2N2 (AMDMIN)C8H24N2In2
  5478 Indium(I) oxide (Geo)OIn2
  5479 Indium trifluoride, dimerF6In2
  5480 Indium trifluoride, dimer (Geo)F6In2
  5481 Indium(I) sulfideSIn2
  5482 Diindium trichlorideCl3In2


ΔHf: -63.5 kcal/mol,     REF: Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
  
 PM7
In(III)CBr3 (PETNUX)
 H=-63.5 HR=PW91D
 In     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Br     2.48594975 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Br     2.52854042 +1  111.4936246 +1    0.0000000 +0     1     2     0
  C     2.19584469 +1  110.8611852 +1  123.5787097 +1     1     2     3
  S     1.75515593 +1  114.7695833 +1 -127.3879697 +1     4     1     2
  N     2.68372392 +1  128.2620845 +1  -21.4975780 +1     5     4     1
  N     2.37429246 +1   65.6438907 +1  -55.1878275 +1     6     5     4
  C     1.35020882 +1   28.1223951 +1    4.9834315 +1     7     6     5
  C     1.47076877 +1   87.6057340 +1  164.8249725 +1     6     5     7
  C     1.46701632 +1  158.5075782 +1  165.0190001 +1     6     5     9
  C     1.46686419 +1  100.6700625 +1  149.5823171 +1     7     6     8
  C     1.46891951 +1  143.7107386 +1  161.5701606 +1     7     6    11
  H     1.10739144 +1  110.5479976 +1 -153.5433728 +1     9     6     5
  H     1.10933362 +1  113.5375322 +1  118.1686167 +1     9     6    13
  H     1.10530823 +1  109.9646667 +1  121.3414413 +1     9     6    14
  H     1.10784849 +1  111.5685965 +1  113.8715187 +1    10     6     5
  H     1.10748506 +1  109.7944345 +1  119.2892124 +1    10     6    16
  H     1.10345408 +1  111.6466582 +1  117.8493091 +1    10     6    17
  H     1.10248218 +1  111.5037289 +1   89.3426328 +1    11     7     6
  H     1.11323635 +1  109.6589296 +1  119.5304255 +1    11     7    19
  H     1.10498421 +1  112.4583561 +1  116.8861813 +1    11     7    20
  H     1.10691351 +1  109.4764247 +1 -120.9031477 +1    12     7     6
  H     1.10924879 +1  111.6546219 +1 -118.8618307 +1    12     7    22
  H     1.10362956 +1  112.5487333 +1 -122.5441700 +1    12     7    23
  H     1.09742948 +1  108.4779202 +1 -129.0060852 +1     4     1     5
  H     1.10838633 +1  104.2623091 +1 -113.5927808 +1     4     1    25
 Br     2.50815227 +1  113.0416390 +1  118.8234736 +1     1     2     4