PM7 Accuracy

methyl chloride   2337 Methyl chloride

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    #  Species Formula
  2327 Lithium chlorideLiCl
  2328 Beryllium chlorideBeCl
  2329 Boron chlorideBCl
  2330 BH2ClH2BCl
  2331 BH2Cl (Geo)H2BCl
  2332 Chlorodiborane (Geo)H5B2Cl
  2333 ChloromethylidyneCCl
  2334 Chloromethylene (Geo)HCCl
  2335 ChloromethyleneHCCl
  2336 Chloromethane (Geo)CH3Cl
  2337 Methyl chloride CH3Cl
  2338 CH3ClH(+)CH4Cl
  2339 Chloroacetylene (Geo)HC2Cl
  2340 ChloroacetyleneHC2Cl
  2341 ChloroethyleneC2H3Cl
  2342 Chloroethane (Geo)C2H5Cl
  2343 ChloroethaneC2H5Cl
  2344 DimethylchloroboraneH6BC2Cl
  2345 2-ChloropropeneC3H5Cl
  2346 2-Chloropropene (Geo)C3H5Cl
  2347 1-ChloropropaneC3H7Cl


DHf: -20.0 kcal/mol,     REF: M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Dipole: 1.9 Debye,     REF: P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
I.P.: 11.3 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.
  
 SYMMETRY PM7
Methyl chloride
 H=-20.00 HR=JANAF86 I=11.3 IR=LLNBS82 D=1.89 DR=WHSMC03 S=56.07 CP=9.75
 Cl     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.76927586  1    0.0000000  0    0.0000000  0     1     0     0
  H     1.09220841  1  108.2538077  1    0.0000000  0     2     1     0
  H     1.09220841  1  108.2538077  1  120.0000000  0     2     1     3
  H     1.09220841  1  108.2538077  1 -120.0000000  0     2     1     3
 
   3  1    4    5
   3  2    4    5