PM7 Accuracy

acetyl bromide   4148 Acetyl bromide

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    #  Species Formula
  4138 Cyanogen bromideCNBr
  4139 3-Bromo-3-methyldiazirineC2H3N2Br
  4140 Li(I)N3Br (JEPROL) (Geo)H15LiC15N3Br
  4141 Li(I)N3Br (JEPROL)H15LiC15N3Br
  4142 Li(I)N3Br (GAJYEV) (Geo)H27LiC21N3Br
  4143 Li(I)N3Br (GAJYEV)H27LiC21N3Br
  4144 (MeCN)7.Br(-)C14H21N7Br
  4145 Bromine oxideOBr
  4146 Hypobromous acidHOBr
  4147 Bromoketene (Geo)HC2OBr
  4148 Acetyl bromide C2H3OBr
  4149 Acetyl bromide (Geo)C2H3OBr
  4150 Benzoyl bromideC7H5OBr
  4151 BrNO (Geo)NOBr
  4152 Nitrosyl bromideNOBr
  4153 Li(I)O4Br (CESJUF) (Geo)H20LiC8O4Br
  4154 Li(I)O4Br (CESJUF)H20LiC8O4Br
  4155 Li(+)(H2O)5.BrH10LiO5Br
  4156 Li(+)(H2O)5.Br (Geo)H10LiO5Br
  4157 Bromine fluoride (Geo)FBr
  4158 Bromine fluorideFBr


DHf: -45.6 kcal/mol,     REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Dipole: 2.4 Debye,     REF: "CRC Handbook of Chemistry and Physics," 60th Edition, R. C. Weast, (Ed.), CRC Press, Boca Raton, FL, 1980.
I.P.: 10.6 eV,     REF: J. C. Green, M. L. H. Green, P. J. Joachim, A. F. Orchard, D. W. Turner, Philos. Trans. R. Soc. London, Ser. A, 111, A268 (1970).
  
 NOINTER NOXYZ PM7
Acetyl bromide
 H=-45.6 HR=C&P1970 I=10.55 IR=GGJO1970 D=2.43 DR=CRC
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.47495103  1    0.0000000  0    0.0000000  0     1     0     0
  H     1.10492515  1  112.4357893  1    0.0000000  0     2     1     0
  H     1.10546860  1  111.4132086  1  120.0852356  1     2     1     3
  H     1.10516600  1  112.2726247  1 -119.9411892  1     2     1     3
 Br     1.97329364  1  113.8748974  1   59.1288102  1     1     2     3
  O     1.18323025  1  129.6533579  1 -120.9499266  1     1     2     3