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

bicyclopentadienyl dithiopropyl molybdenum   4853 Bicyclopentadienyl dithiopropyl molybdenum

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    #  Species Formula
  4843 Molybdenum(III) tetrafluoride 2EF4Mo
  4844 Molybdenum(VI) oxide tetrafluorideOF4Mo
  4845 Molybdenum oxide tetrafluoride (Geo)OF4Mo
  4846 Molybdenum(V) pentafluorideF5Mo
  4847 Mo(VI)F6 d0 (Geo)F6Mo
  4848 Molybdenum(VI) hexafluoride (Geo)F6Mo
  4849 Molybdenum(VI) hexafluorideF6Mo
  4850 Molybdenum(V) sulfide trifluorideF3SMo
  4851 Molybdenum(VI) sulfide tetrafluorideF4SMo
  4852 Bicyclopentadienyl dithioisopropyl molybdenumC16H24S2Mo
  4853 Bicyclopentadienyl dithiopropyl molybdenum C16H24S2Mo
  4854 Bicyclopentadienyl di(thio-n-butyl) molybdenumC18H28S2Mo
  4855 Bicyclopentadienyl di(thio-t-butyl) molybdenumC18H28S2Mo
  4856 Mo(VI)S2O2N2 (FINJOB) (Geo)C8H20N2O2S2Mo
  4857 Mo(VI)S2O2N2 (FINJOB)C8H20N2O2S2Mo
  4858 Mo(VI)S4(2-) (AMEHEF) (Geo)S4Mo
  4859 Mo(VI)S4(2-) (AMEHEF)S4Mo
  4860 Molybdenum(I) chloride (Geo)ClMo
  4861 Molybdenum(I) chlorideClMo
  4862 Bicyclopentadienyl molybdenum dichlorideC10H10Cl2Mo
  4863 mo(cp)2Cl2C10H10Cl2Mo


ΔHf: 18.8 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=5 UHF TRIPLET PM7
Bicyclopentadienyl dithiopropyl molybdenum
 H=18.8 HR=NIST
 Mo     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     3.23782039 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.40091871 +1   97.1757300 +1    0.0000000 +0     2     1     0
  C     1.40125619 +1  109.5717103 +1   36.1791941 +1     3     2     1
  C     1.47576020 +1  109.0646264 +1    0.1953719 +1     4     3     2
  C     1.47603044 +1  105.9797074 +1    0.1857804 +1     5     4     3
  C     2.53239898 +1   87.2711231 +1   74.4536021 +1     1     2     3
  C     1.43937009 +1   69.0968036 +1 -178.7135184 +1     7     1     2
  C     1.43264521 +1  107.7222567 +1   66.4509422 +1     8     7     1
  C     1.43271998 +1  107.8826688 +1   -4.4659403 +1     9     8     7
  C     1.40854546 +1   73.6057560 +1  117.4587849 +1     7     1     8
  S     2.39466337 +1   67.7855125 +1   77.7759133 +1     1     2     7
  S     2.10163380 +1  125.1940665 +1   89.1430196 +1     1     2    12
  C     1.85145735 +1  111.7017286 +1 -158.6031751 +1    12     1     2
  C     1.52372648 +1  113.5397006 +1  -63.1051191 +1    14    12     1
  C     1.81623170 +1  179.6053269 +1    0.4431339 +1    13     1     2
  C     1.52668407 +1  111.0357104 +1   77.5087304 +1    16    13     9
  C     1.53169172 +1  110.2705030 +1 -173.8142713 +1    15    14    12
  C     1.53044930 +1  109.8872562 +1  178.3459608 +1    17    16    13
  H     1.07012101 +1  124.8263524 +1 -146.0845217 +1     2     1     3
  H     1.07276469 +1  125.2122724 +1  179.6500523 +1     3     2     4
  H     1.06668421 +1  127.4353565 +1  178.1803078 +1     4     3     5
  H     1.08761736 +1  118.0088820 +1  143.5165512 +1     5     4     6
  H     1.08914101 +1  122.9600732 +1  140.9358598 +1     6     5     4
  H     1.07706107 +1  127.1867739 +1  123.1666560 +1     7     1    11
  H     1.07442102 +1  125.6159350 +1  170.5278504 +1     8     7     9
  H     1.07629091 +1  125.9300859 +1  175.9083371 +1     9     8    10
  H     1.07419141 +1  126.1896624 +1  173.6251594 +1    10     9     8
  H     1.07621615 +1  126.3028000 +1  122.9511283 +1    11     7     1
  H     1.10709254 +1  104.6648741 +1 -120.7332458 +1    14    12    15
  H     1.10146965 +1  109.6034599 +1 -114.3118028 +1    14    12    30
  H     1.10742787 +1  111.1608259 +1 -121.4696806 +1    15    14    18
  H     1.10925821 +1  110.7572558 +1 -116.9834649 +1    15    14    32
  H     1.10601014 +1  106.6167100 +1  121.6902981 +1    16    13    17
  H     1.10462925 +1  107.3737268 +1  116.0856924 +1    16    13    34
  H     1.10899721 +1  110.8707318 +1 -121.4287086 +1    17    16    19
  H     1.10781298 +1  110.9312937 +1 -116.9869924 +1    17    16    36
  H     1.09565647 +1  111.0654882 +1 -179.0038184 +1    18    15    14
  H     1.09557838 +1  111.4421108 +1 -119.6989478 +1    18    15    38
  H     1.09516320 +1  111.5529524 +1 -120.3336484 +1    18    15    39
  H     1.09626117 +1  111.0235338 +1  179.8772264 +1    19    17    16
  H     1.09551757 +1  111.6021021 +1 -119.8003007 +1    19    17    41
  H     1.09600040 +1  111.5371284 +1 -120.4864381 +1    19    17    42