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

bromoethane   4117 Bromoethane

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    #  Species Formula
  4107 Helium bromide anion (Geo)HeBr
  4108 Lithium bromide (Geo)LiBr
  4109 Lithium bromideLiBr
  4110 Beryllium bromideBeBr
  4111 Boron bromideBBr
  4112 BromomethaneCH3Br
  4113 Bromomethane (Geo)CH3Br
  4114 BromoacetyleneHC2Br
  4115 Bromoacetylene (Geo)HC2Br
  4116 BromoethyleneC2H3Br
  4117 Bromoethane C2H5Br
  4118 3-BromopropeneC3H5Br
  4119 1-BromopropaneC3H7Br
  4120 2-BromopropaneC3H7Br
  4121 BromobenzeneC6H5Br
  4122 1-BromonaphthaleneC10H7Br
  4123 2-BromonaphthaleneC10H7Br
  4124 1-Bromo-dodecaneC12H25Br
  4125 1-Bromo-hexadecaneC16H33Br
  4126 Cyanogen bromide (Geo)CNBr
  4127 Cyanogen bromideCNBr


ΔHf: -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