PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
2-methyl-2-pentanethiol
2095 2-Methyl-2-pentanethiol
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ΔHf: -35.4 kcal/mol, REF: NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
PM7
2-Methyl-2-pentanethiol
H=-35.37 HR=NIST
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.52473714 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.53542937 +1 111.8844558 +1 0.0000000 +0 2 1 0
C 1.53782002 +1 113.0486851 +1 63.5889187 +1 3 2 1
C 1.52920721 +1 110.2938894 +1 -177.6712916 +1 4 3 2
C 1.52451940 +1 110.5842643 +1 125.5898703 +1 2 1 3
S 1.88062576 +1 108.7701216 +1 119.2448275 +1 2 1 6
H 1.09845156 +1 112.2535817 +1 55.1818664 +1 1 2 3
H 1.09881859 +1 110.9564408 +1 -119.2777667 +1 1 2 8
H 1.09614088 +1 112.7591047 +1 -119.2828607 +1 1 2 9
H 1.11012458 +1 110.4559654 +1 121.7168835 +1 3 2 4
H 1.10999370 +1 110.2765756 +1 116.4703251 +1 3 2 11
H 1.10580086 +1 110.3252107 +1 -121.5247225 +1 4 3 5
H 1.10593345 +1 110.3654746 +1 -117.0113223 +1 4 3 13
H 1.09596757 +1 111.4888754 +1 -59.4892509 +1 5 4 3
H 1.09599275 +1 111.4742369 +1 120.1313951 +1 5 4 15
H 1.09568274 +1 111.1973155 +1 119.9090174 +1 5 4 16
H 1.09863585 +1 112.2533154 +1 178.6561023 +1 6 2 1
H 1.09880651 +1 110.9771008 +1 119.3738074 +1 6 2 18
H 1.09638220 +1 112.7471386 +1 119.1997467 +1 6 2 19
H 1.33782328 +1 99.6536136 +1 -61.7693181 +1 7 2 1