PM7 Accuracy

1-bromopropane   4130 1-Bromopropane

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    #  Species Formula
  4120 Lithium bromideLiBr
  4121 Beryllium bromideBeBr
  4122 Boron bromideBBr
  4123 BromomethaneCH3Br
  4124 Bromomethane (Geo)CH3Br
  4125 BromoacetyleneHC2Br
  4126 Bromoacetylene (Geo)HC2Br
  4127 BromoethyleneC2H3Br
  4128 BromoethaneC2H5Br
  4129 3-BromopropeneC3H5Br
  4130 1-Bromopropane C3H7Br
  4131 2-BromopropaneC3H7Br
  4132 BromobenzeneC6H5Br
  4133 1-BromonaphthaleneC10H7Br
  4134 2-BromonaphthaleneC10H7Br
  4135 1-Bromo-dodecaneC12H25Br
  4136 1-Bromo-hexadecaneC16H33Br
  4137 Cyanogen bromide (Geo)CNBr
  4138 Cyanogen bromideCNBr
  4139 3-Bromo-3-methyldiazirineC2H3N2Br
  4140 Li(I)N3Br (JEPROL) (Geo)H15LiC15N3Br


DHf: -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