PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
benzyl methyl sulfide
2102 Benzyl methyl sulfide
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ΔHf: 19.0 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
Benzyl methyl sulfide
H=19 HR=NIST
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.39776672 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.39290097 +1 120.0334009 +1 0.0000000 +0 2 1 0
C 1.39379600 +1 120.1394577 +1 -0.0321578 +1 3 2 1
C 1.39406009 +1 119.9052509 +1 0.0653613 +1 4 3 2
C 1.39268579 +1 120.1444820 +1 -0.0905672 +1 5 4 3
C 1.48802087 +1 120.1365813 +1 -179.9123543 +1 1 2 3
S 1.84286228 +1 105.9973479 +1 89.9896941 +1 7 1 2
C 1.82133589 +1 101.6653646 +1 179.8661761 +1 8 7 1
H 1.08835435 +1 120.0939205 +1 179.6491506 +1 2 1 3
H 1.08822756 +1 119.8546400 +1 179.9144203 +1 3 2 4
H 1.08760576 +1 120.0582268 +1 179.9099890 +1 4 3 5
H 1.08820379 +1 119.9897518 +1 179.9216272 +1 5 4 6
H 1.08837403 +1 119.8747093 +1 179.6879836 +1 6 5 4
H 1.10579241 +1 112.1831759 +1 -120.2549002 +1 7 1 8
H 1.10577797 +1 112.1799156 +1 -119.5000270 +1 7 1 15
H 1.09362022 +1 112.1375775 +1 -61.3420759 +1 9 8 7
H 1.09371033 +1 112.1219374 +1 122.6836971 +1 9 8 17
H 1.09762108 +1 107.7795299 +1 118.6280002 +1 9 8 18