PM7 Accuracy

bromoethane   4128 Bromoethane

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    #  Species Formula
  4118 Helium bromide anion (Geo)HeBr
  4119 Lithium bromide (Geo)LiBr
  4120 Lithium bromideLiBr
  4121 Beryllium bromideBeBr
  4122 Boron bromideBBr
  4123 BromomethaneCH3Br
  4124 Bromomethane (Geo)CH3Br
  4125 BromoacetyleneHC2Br
  4126 Bromoacetylene (Geo)HC2Br
  4127 BromoethyleneC2H3Br
  4128 Bromoethane C2H5Br
  4129 3-BromopropeneC3H5Br
  4130 1-BromopropaneC3H7Br
  4131 2-BromopropaneC3H7Br
  4132 BromobenzeneC6H5Br
  4133 1-BromonaphthaleneC10H7Br
  4134 2-BromonaphthaleneC10H7Br
  4135 1-Bromo-dodecaneC12H25Br
  4136 1-Bromo-hexadecaneC16H33Br
  4137 Cyanogen bromide (Geo)CNBr
  4138 Cyanogen bromideCNBr


DHf: -15.2 kcal/mol,     REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Dipole: 2.0 Debye,     REF: R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
I.P.: 10.3 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.
  
 NOINTER NOXYZ PM7
Bromoethane
 H=-15.2 HR=C&P1970 D=2.03 I=10.28 IR=LLNBS82 DR=NLM1967 S=68.52 CP=15.42
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.51110247  1    0.0000000  0    0.0000000  0     1     0     0
  H     1.09943659  1  112.3664330  1    0.0000000  0     2     1     0
  H     1.09949574  1  112.3575047  1  120.5801598  1     2     1     3
  H     1.09924636  1  110.9004801  1 -119.8245137  1     2     1     3
  H     1.10085052  1  112.3246903  1   58.1979210  1     1     2     3
  H     1.10085279  1  112.3214298  1 -178.4102445  1     1     2     3
 Br     1.96550771  1  110.8639950  1  -60.1100316  1     1     2     3