PM7 Accuracy

carbonyl chloride   2506 Carbonyl chloride

(Previous)     (Back)     (Next)         Geometry predicted using PM7

   

    #  Species Formula
  2496 1,2-DichloropropaneC3H6Cl2
  2497 1,2-DichlorobenzeneC6H4Cl2
  2498 1,3-DichlorobenzeneC6H4Cl2
  2499 1,4-DichlorobenzeneC6H4Cl2
  2500 Be(II)Cl2N2 (MECYBC) (Geo)H6BeC4N2Cl2
  2501 Be(II)Cl2N2 (MECYBC)H6BeC4N2Cl2
  2502 Be(II)Cl2N2 (VALHAS) (Geo)H22BeC8N2Cl2
  2503 Be(II)Cl2N2 (VALHAS)H22BeC8N2Cl2
  2504 Chlorine monoxideOCl2
  2505 Cl2O (Geo)OCl2
  2506 Carbonyl chloride COCl2
  2507 Carbonyl chloride (Geo)COCl2
  2508 MethoxydichloroboraneH3BCOCl2
  2509 Be(II)Cl2 (ETBECL) (Geo)H10BeC4OCl2
  2510 Be(II)Cl2 (ETBECL)H10BeC4OCl2
  2511 Cl2O2O2Cl2
  2512 Oxalyl chlorideC2O2Cl2
  2513 Oxalyl chloride (Geo)C2O2Cl2
  2514 Be(II)Cl2O2 (ETBECL01) (Geo)H20BeC8O2Cl2
  2515 Be(II)Cl2O2 (ETBECL01)H20BeC8O2Cl2
  2516 1,1-Dichloro-1-nitro-propaneC3H5NO2Cl2


DHf: -52.6 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).
I.P.: 11.8 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
Carbonyl chloride
 H=-52.6 HR=JANAF86 I=11.84 IR=LLNBS82 S=67.75 CP=13.79
  O     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.17935216  1    0.0000000  0    0.0000000  0     1     0     0
 Cl     1.72618954  1  123.7685943  1    0.0000000  0     2     1     0
 Cl     1.72618954  1  123.7685943  1  180.0000000  1     2     1     3
 
   3  1    4
   3  2    4