Accuracy
benzoyl chloride
2382 Benzoyl chloride
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Geometry predicted using PM7
ΔHf: -26.1 kcal/mol, REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
I.P.: 9.9 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
Benzoyl chloride
H=-26.1 HR=C&P1970 I=9.9 IR=LLNBS82
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 2.78671920 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.39401578 +1 59.9505539 +1 0.0000000 +0 1 2 0
C 1.39537568 +1 60.1384684 +1 179.9705163 +1 1 2 3
C 1.39349021 +1 120.2335942 +1 -0.0844227 +1 3 1 2
C 1.39097192 +1 119.9948091 +1 -0.1505067 +1 4 1 2
H 1.09011452 +1 179.9293378 +1 -69.3455965 +1 1 2 3
H 1.08952996 +1 119.9735289 +1 179.9571371 +1 3 1 2
H 1.08939783 +1 120.0108085 +1 179.9829491 +1 4 1 2
H 1.09300719 +1 119.2225682 +1 179.7571788 +1 5 3 1
H 1.09341992 +1 120.2398949 +1 -179.5367960 +1 6 4 1
C 1.45945275 +1 176.7109733 +1 -166.4415562 +1 2 1 3
O 1.18798630 +1 129.2773735 +1 -160.1585867 +1 12 2 5
Cl 1.77890917 +1 114.2290750 +1 21.1117640 +1 12 2 5