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

1-bromopropane   4119 1-Bromopropane

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    #  Species Formula
  4109 Lithium bromideLiBr
  4110 Beryllium bromideBeBr
  4111 Boron bromideBBr
  4112 BromomethaneCH3Br
  4113 Bromomethane (Geo)CH3Br
  4114 BromoacetyleneHC2Br
  4115 Bromoacetylene (Geo)HC2Br
  4116 BromoethyleneC2H3Br
  4117 BromoethaneC2H5Br
  4118 3-BromopropeneC3H5Br
  4119 1-Bromopropane C3H7Br
  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
  4128 3-Bromo-3-methyldiazirineC2H3N2Br
  4129 Li(I)N3Br (JEPROL) (Geo)H15LiC15N3Br


ΔHf: -20.5 kcal/mol,     REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Dipole: 2.2 Debye,     REF: R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
I.P.: 10.2 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
1-Bromopropane
 H=-20.5 HR=C&P1970 I=10.18 IR=LLNBS82 D=2.18 DR=NLM1967
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.52928246 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.51929588 +1  109.8328646 +1    0.0000000 +0     1     2     0
  H     1.10952728 +1  109.7281776 +1 -122.3267698 +1     1     2     3
  H     1.10951965 +1  109.7217155 +1  122.3110669 +1     1     2     3
  H     1.09717806 +1  110.9268036 +1  179.9476775 +1     2     1     3
 Br     1.96225986 +1  110.6788909 +1 -179.9674246 +1     3     1     2
  H     1.09612381 +1  111.7837592 +1  -60.4272604 +1     2     1     3
  H     1.09613505 +1  111.7932013 +1   60.3127068 +1     2     1     3
  H     1.10032952 +1  112.1858538 +1   61.5670933 +1     3     1     2
  H     1.10033783 +1  112.1961294 +1  -61.4918335 +1     3     1     2