PM7 Accuracy

benzoyl bromide   4150 Benzoyl bromide

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    #  Species Formula
  4140 Li(I)N3Br (JEPROL) (Geo)H15LiC15N3Br
  4141 Li(I)N3Br (JEPROL)H15LiC15N3Br
  4142 Li(I)N3Br (GAJYEV) (Geo)H27LiC21N3Br
  4143 Li(I)N3Br (GAJYEV)H27LiC21N3Br
  4144 (MeCN)7.Br(-)C14H21N7Br
  4145 Bromine oxideOBr
  4146 Hypobromous acidHOBr
  4147 Bromoketene (Geo)HC2OBr
  4148 Acetyl bromideC2H3OBr
  4149 Acetyl bromide (Geo)C2H3OBr
  4150 Benzoyl bromide C7H5OBr
  4151 BrNO (Geo)NOBr
  4152 Nitrosyl bromideNOBr
  4153 Li(I)O4Br (CESJUF) (Geo)H20LiC8O4Br
  4154 Li(I)O4Br (CESJUF)H20LiC8O4Br
  4155 Li(+)(H2O)5.BrH10LiO5Br
  4156 Li(+)(H2O)5.Br (Geo)H10LiO5Br
  4157 Bromine fluoride (Geo)FBr
  4158 Bromine fluorideFBr
  4159 Perbromyl fluoride (Geo)O3FBr
  4160 BromodifluoroboraneBF2Br


DHf: -11.6 kcal/mol,     REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
  
 PM7
Benzoyl bromide
 H=-11.6 HR=C&P1970
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     2.78004015  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.39432158  1   60.0494853  1    0.0000000  0     1     2     0
  C     1.39464208  1   60.1961548  1  179.7109641  1     1     2     3
  C     1.39294454  1  120.1307642  1   -0.1801257  1     3     1     2
  C     1.39176656  1  119.9620101  1   -0.2980957  1     4     1     2
  H     1.09016209  1  179.8034749  1  -71.7621322  1     1     2     3
  H     1.08932551  1  120.0032144  1  179.9893788  1     3     1     2
  H     1.08922503  1  120.0612695  1  179.9047292  1     4     1     2
  H     1.09177091  1  119.6650510  1  179.9773031  1     5     3     1
  H     1.09208442  1  120.2161828  1 -179.3090576  1     6     4     1
  C     1.46241545  1  177.5523067  1 -169.8930148  1     2     1     3
  O     1.18552107  1  128.7356506  1 -136.6222551  1    12     2     5
 Br     1.96892713  1  115.0261852  1   45.5000138  1    12     2     5