Accuracy
diphenylmercury
7893 Diphenylmercury
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Geometry predicted using PM7
ΔHf: 93.8 kcal/mol, REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
I.P.: 8.3 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.
PM7
Diphenylmercury
H=93.8 HR=C&P1970 I=8.3 IR=LLNBS82
Hg 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 2.02794650 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.39507174 +1 120.3440137 +1 0.0000000 +0 2 1 0
C 1.39515755 +1 119.4420248 +1 -179.7179118 +1 2 3 1
C 1.39547704 +1 120.2437985 +1 179.6465736 +1 3 2 1
C 1.39545924 +1 120.2230449 +1 -179.6498544 +1 4 2 1
C 1.39266136 +1 120.2340978 +1 0.0114333 +1 5 3 2
H 1.08999963 +1 121.7747809 +1 -0.3931847 +1 3 2 1
H 1.08994600 +1 121.8233485 +1 0.3945628 +1 4 2 1
H 1.08787328 +1 119.8293315 +1 -179.9829046 +1 5 3 2
H 1.08790212 +1 119.8104554 +1 179.9839746 +1 6 4 2
H 1.08721014 +1 120.1941418 +1 -179.9734672 +1 7 5 3
C 2.02812656 +1 179.8449186 +1 42.6165461 +1 1 2 3
C 1.39497780 +1 120.2065970 +1 -92.1620743 +1 13 1 4
C 1.39555739 +1 120.2110705 +1 179.9417984 +1 14 13 1
C 1.39249089 +1 120.2436895 +1 0.0280759 +1 15 14 13
C 1.39270218 +1 119.6090380 +1 -0.0014129 +1 16 15 14
C 1.39553771 +1 120.2571937 +1 -0.0214826 +1 17 16 15
H 1.08997676 +1 117.9222686 +1 -179.9857796 +1 14 15 16
H 1.08784007 +1 119.9684864 +1 -179.9926493 +1 15 16 17
H 1.08721738 +1 120.1782510 +1 179.9759985 +1 16 17 18
H 1.08786050 +1 119.8182005 +1 -179.9972746 +1 17 18 13
H 1.08997130 +1 121.8318057 +1 -179.9756075 +1 18 13 14