Accuracy

bromoethane   4115 Bromoethane

(Previous)     (Back)     (Next)         Geometry predicted using PM7

    

    #  Species Formula
  4105 Helium bromide anion (Geo)HeBr
  4106 Lithium bromide (Geo)LiBr
  4107 Lithium bromideLiBr
  4108 Beryllium bromideBeBr
  4109 Boron bromideBBr
  4110 BromomethaneCH3Br
  4111 Bromomethane (Geo)CH3Br
  4112 BromoacetyleneHC2Br
  4113 Bromoacetylene (Geo)HC2Br
  4114 BromoethyleneC2H3Br
  4115 Bromoethane C2H5Br
  4116 3-BromopropeneC3H5Br
  4117 1-BromopropaneC3H7Br
  4118 2-BromopropaneC3H7Br
  4119 BromobenzeneC6H5Br
  4120 1-BromonaphthaleneC10H7Br
  4121 2-BromonaphthaleneC10H7Br
  4122 1-Bromo-dodecaneC12H25Br
  4123 1-Bromo-hexadecaneC16H33Br
  4124 Cyanogen bromide (Geo)CNBr
  4125 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