PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
tetrahydrothiophene
2084 Tetrahydrothiophene
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ΔHf: -8.1 kcal/mol, REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
I.P.: 8.6 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.
PM7
Tetrahydrothiophene
H=-8.1 HR=C&P1970 I=8.6 IR=LLNBS82
C -0.02733832 +1 -0.02326122 +1 -0.03829847 +1
C 1.49857269 +1 -0.00795275 +1 -0.04504439 +1
C 1.98583923 +1 1.45228736 +1 -0.02095342 +1
C 1.09494138 +1 2.28926528 +1 -0.93429635 +1
S -0.57138683 +1 1.50515018 +1 -0.90924237 +1
H 1.01438760 +1 3.33458658 +1 -0.59574381 +1
H 1.47129839 +1 2.31018629 +1 -1.97056821 +1
H 1.96062282 +1 1.84377175 +1 1.01491997 +1
H 3.04401802 +1 1.51234656 +1 -0.33610318 +1
H 1.88997377 +1 -0.52360410 +1 -0.94400875 +1
H 1.90451744 +1 -0.56536079 +1 0.81911051 +1
H -0.43808276 +1 -0.90683607 +1 -0.55288929 +1
H -0.43571154 +1 -0.02264892 +1 0.98622229 +1