PM7 Accuracy

chloroacetylene   2340 Chloroacetylene

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    #  Species Formula
  2330 BH2ClH2BCl
  2331 BH2Cl (Geo)H2BCl
  2332 Chlorodiborane (Geo)H5B2Cl
  2333 ChloromethylidyneCCl
  2334 Chloromethylene (Geo)HCCl
  2335 ChloromethyleneHCCl
  2336 Chloromethane (Geo)CH3Cl
  2337 Methyl chlorideCH3Cl
  2338 CH3ClH(+)CH4Cl
  2339 Chloroacetylene (Geo)HC2Cl
  2340 Chloroacetylene HC2Cl
  2341 ChloroethyleneC2H3Cl
  2342 Chloroethane (Geo)C2H5Cl
  2343 ChloroethaneC2H5Cl
  2344 DimethylchloroboraneH6BC2Cl
  2345 2-ChloropropeneC3H5Cl
  2346 2-Chloropropene (Geo)C3H5Cl
  2347 1-ChloropropaneC3H7Cl
  2348 1-Chloropropane (Geo)C3H7Cl
  2349 2-ChloropropaneC3H7Cl
  2350 2-Chloropropane (Geo)C3H7Cl


DHf: 51.1 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: 0.4 Debye,     REF: P. Scharffenberg, Theo. Chim. Acta 49, 115 (1978).
  
 PM7
Chloroacetylene
 H=51.1 HR=JANAF86 D=0.44 DR=S1978 S=57.84 CP=12.98
  H     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.03052821  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.20892410  1  180.0000000  0    0.0000000  0     2     1     0
 Cl     1.59756322  1  180.0000000  0    0.0000000  0     3     2     1