PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
ethyl cyanide
473 Ethyl cyanide
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ΔHf: 12.1 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.: 11.9 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
Ethyl cyanide
HR=SWS1969 H=12.1 I=11.9 IR=LLNBS82
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.52997604 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.44542681 +1 110.6584369 +1 0.0000000 +0 2 1 0
H 1.11719344 +1 110.1348837 +1 122.2275376 +1 2 1 3
H 1.11719139 +1 110.1259000 +1 -122.2110607 +1 2 1 3
H 1.09784769 +1 111.6698758 +1 60.0996733 +1 1 2 3
H 1.09694008 +1 111.1537365 +1 -179.9429514 +1 1 2 3
H 1.09786340 +1 111.6781484 +1 -59.9761907 +1 1 2 3
N 1.15672497 +1 179.9989600 +1 1.2124630 +1 3 2 1