Accuracy
trans glyoxal
1052 trans Glyoxal
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Geometry predicted using PM7
ΔHf: -50.7 kcal/mol, REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
I.P.: 10.6 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
trans Glyoxal
I=10.59 IR=LLNBS82 H=-50.7 HR=C&P1970 S=65.13 CP=14.48
O 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.20275551 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.52699343 +1 119.3771152 +1 0.0000000 +0 2 1 0
O 1.20275551 +0 119.3771152 +0 180.0000000 +0 3 2 1
H 1.09436916 +1 117.4770081 +1 180.0000000 +0 3 2 4
H 1.09436916 +0 117.4770081 +0 180.0000000 +0 2 3 5
2 1 4
3 2 4
5 1 6
5 2 6