PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
diacetylene
106 Diacetylene
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ΔHf: 113.0 kcal/mol, REF: D. R. Stull, E. F. Westrum, Jr., G. C. Sinke, "The Chemical Thermodynamics of Organic Compounds," Wiley, New York, N.Y., 1969.
I.P.: 10.2 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
Diacetylene
I=10.17 IR=LLNBS82 H=113.0 HR=SWS1969
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.21371241 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.36109820 +1 180.0000000 +0 0.0000000 +0 2 1 0
C 1.21371241 +1 180.0000000 +0 0.0000000 +0 3 2 1
H 1.02992789 +1 180.0000000 +0 0.0000000 +0 4 3 2
H 1.02992789 +1 179.9900000 +0 0.0000000 +0 1 2 3