PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
phosphorus pentachloride
2636 Phosphorus pentachloride
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ΔHf: -86.1 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).
I.P.: 10.8 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
Phosphorus pentachloride
H=-86.1,1 I=10.8 IR=LLNBS82 HR=JANAF86 87.11 CP=26.96
P 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
Cl 2.15100002 +1 0.0000000 +0 0.0000000 +0 1 0 0
Cl 1.88446949 +1 90.0000000 +1 0.0000000 +0 1 2 0
Cl 2.15100002 +1 90.0000000 +1 180.0000000 +1 1 3 2
Cl 1.88446949 +1 120.0000000 +1 90.0000000 +1 1 3 2
Cl 1.88446949 +1 120.0000000 +1 -90.0000000 +1 1 3 2