Accuracy

bromobenzene   4119 Bromobenzene

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    #  Species Formula
  4109 Boron bromideBBr
  4110 BromomethaneCH3Br
  4111 Bromomethane (Geo)CH3Br
  4112 BromoacetyleneHC2Br
  4113 Bromoacetylene (Geo)HC2Br
  4114 BromoethyleneC2H3Br
  4115 BromoethaneC2H5Br
  4116 3-BromopropeneC3H5Br
  4117 1-BromopropaneC3H7Br
  4118 2-BromopropaneC3H7Br
  4119 Bromobenzene C6H5Br
  4120 1-BromonaphthaleneC10H7Br
  4121 2-BromonaphthaleneC10H7Br
  4122 1-Bromo-dodecaneC12H25Br
  4123 1-Bromo-hexadecaneC16H33Br
  4124 Cyanogen bromide (Geo)CNBr
  4125 Cyanogen bromideCNBr
  4126 3-Bromo-3-methyldiazirineC2H3N2Br
  4127 Li(I)N3Br (JEPROL) (Geo)H15LiC15N3Br
  4128 Li(I)N3Br (JEPROL)H15LiC15N3Br
  4129 Li(I)N3Br (GAJYEV) (Geo)H27LiC21N3Br


ΔHf: 25.2 kcal/mol,     REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Dipole: 1.7 Debye,     REF: R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
I.P.: 9.2 eV,     REF: R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
  
 PM7
Bromobenzene
 H=25.2 HR=C&P1970 I=9.25 IR=LLNBS82 D=1.7 DR=NLM1967
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.38952033 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.38959645 +1  122.1602741 +1    0.0000000 +0     2     1     0
  C     1.39468204 +1  118.6058098 +1    0.0000000 +0     3     2     1
  C     1.39437990 +1  120.2145346 +1    0.0000000 +0     4     3     2
  C     1.39426701 +1  120.1963911 +1    0.0000000 +0     5     4     3
  H     1.08965359 +1  119.9170218 +1  180.0000000 +0     1     6     5
  H     1.08900388 +1  119.9113298 +1  180.0000000 +0     5     6     1
 Br     1.89948115 +1  118.9191926 +1  180.0000000 +0     2     1     6
  H     1.08922682 +1  119.7386301 +1  180.0000000 +0     6     1     2
  H     1.08969754 +1  121.4577595 +1  180.0000000 +0     3     2     1
  H     1.08920690 +1  119.7539377 +1  180.0000000 +0     4     3     2