PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
1-propanthiol
2076 1-Propanthiol
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ΔHf: -16.2 kcal/mol, REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
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
1-Propanthiol
H=-16.2 HR=C&P1970 I=9.19 IR=LLNBS82
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.53059331 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.52671831 +1 110.0848454 +1 0.0000000 +0 2 1 0
S 1.84382625 +1 109.0820590 +1 179.9408245 +1 3 2 1
H 1.33766234 +1 99.6358838 +1 179.9584562 +1 4 3 2
H 1.10411278 +1 110.6723672 +1 59.2717382 +1 3 2 1
H 1.10406692 +1 110.6652638 +1 -59.4092285 +1 3 2 1
H 1.10944329 +1 110.9626137 +1 58.5895744 +1 2 3 4
H 1.10934256 +1 110.9587850 +1 -58.6934861 +1 2 3 4
H 1.09578547 +1 111.6288410 +1 60.3558425 +1 1 2 3
H 1.09653197 +1 111.0108977 +1 -179.9289160 +1 1 2 3
H 1.09578456 +1 111.6367438 +1 -60.1991353 +1 1 2 3