Accuracy
butanethiol
2085 Butanethiol
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Geometry predicted using PM7
ΔHf: -21.1 kcal/mol, REF: M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
I.P.: 9.2 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
Butanethiol
H=-21.1 HR=JANAF86 I=9.15 IR=LLNBS82
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.53763573 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.52568746 +1 110.0468096 +1 0.0000000 +0 2 1 0
S 1.84373913 +1 108.9637981 +1 179.9214554 +1 3 2 1
H 1.33756428 +1 99.6116232 +1 179.9900272 +1 4 3 2
H 1.10413596 +1 110.7566687 +1 59.3455025 +1 3 2 1
H 1.10416745 +1 110.7415376 +1 -59.4984557 +1 3 2 1
H 1.10882845 +1 111.0790239 +1 58.5952160 +1 2 3 4
H 1.10890035 +1 111.0576563 +1 -58.7747315 +1 2 3 4
H 1.10646153 +1 110.0609033 +1 58.2039328 +1 1 2 3
C 1.52800160 +1 110.6763160 +1 179.9391053 +1 1 2 3
H 1.10647321 +1 110.0684725 +1 -58.3085482 +1 1 2 3
H 1.09603869 +1 111.5350082 +1 59.9987808 +1 11 1 2
H 1.09602186 +1 111.1949618 +1 179.9027576 +1 11 1 2
H 1.09602544 +1 111.5264867 +1 -60.2025057 +1 11 1 2