PM7 Accuracy

bromomethane   4123 Bromomethane

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    #  Species Formula
  4113 Bromine, atomBr
  4114 Bromide, anionBr
  4115 Hydrogen bromide, cationHBr
  4116 Hydrogen bromide (Geo)HBr
  4117 Hydrogen bromideHBr
  4118 Helium bromide anion (Geo)HeBr
  4119 Lithium bromide (Geo)LiBr
  4120 Lithium bromideLiBr
  4121 Beryllium bromideBeBr
  4122 Boron bromideBBr
  4123 Bromomethane CH3Br
  4124 Bromomethane (Geo)CH3Br
  4125 BromoacetyleneHC2Br
  4126 Bromoacetylene (Geo)HC2Br
  4127 BromoethyleneC2H3Br
  4128 BromoethaneC2H5Br
  4129 3-BromopropeneC3H5Br
  4130 1-BromopropaneC3H7Br
  4131 2-BromopropaneC3H7Br
  4132 BromobenzeneC6H5Br
  4133 1-BromonaphthaleneC10H7Br


DHf: -9.1 kcal/mol,     REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Dipole: 1.8 Debye,     REF: R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
I.P.: 10.5 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.
  
 SYMM PM7
Bromomethane
 H=-9.1 HR=C&P1970 D=1.82 I=10.53 IR=LLNBS82 DR=NLM1967 S=58.89 CP=10.13
 Br     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.94042898  1    0.0000000  0    0.0000000  0     1     0     0
  H     1.09082279  1  108.6850808  1    0.0000000  0     2     1     0
  H     1.09082279  0  108.6850808  0  120.0000000  0     2     1     3
  H     1.09082279  0  108.6850808  0 -120.0000000  1     2     1     3
 
   3  1    4    5
   3  2    4    5