PM7 Accuracy

bromoethylene   4127 Bromoethylene

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

   

    #  Species Formula
  4117 Hydrogen bromideHBr
  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 Bromoethylene C2H3Br
  4128 BromoethaneC2H5Br
  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


DHf: 18.7 kcal/mol,     REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Dipole: 1.4 Debye,     REF: "CRC Handbook of Chemistry and Physics," 60th Edition, R. C. Weast, (Ed.), CRC Press, Boca Raton, FL, 1980.
I.P.: 9.9 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
Bromoethylene
 H=18.71 HR=C&P1970 D=1.42 I=9.9 IR=LLNBS82 DR=CRC
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.32512921  1    0.0000000  0    0.0000000  0     1     0     0
  H     1.08147789  1  126.8032058  1    0.0000000  0     2     1     0
  H     1.08396055  1  122.7180710  1    0.0000000  0     1     2     3
  H     1.08208890  1  125.2032110  1  180.0000000  0     1     2     3
 Br     1.89999694  1  121.2490578  1    0.0000000  0     2     1     5