PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
methyl pentyl sulfide
2097 Methyl pentyl sulfide
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ΔHf: -29.1 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
Methyl pentyl sulfide
H=-29.1 HR=NIST
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
S 1.82155848 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.84015302 +1 101.8708180 +1 0.0000000 +0 2 1 0
C 1.52662182 +1 108.8841364 +1 179.7453174 +1 3 2 1
C 1.53705745 +1 109.8610022 +1 179.8943865 +1 4 3 2
C 1.53468728 +1 110.5236578 +1 179.9118349 +1 5 4 3
C 1.52851488 +1 110.8192528 +1 179.9778866 +1 6 5 4
H 1.09375351 +1 112.0649192 +1 61.1548866 +1 1 2 3
H 1.09382532 +1 112.0559741 +1 -122.5062295 +1 1 2 8
H 1.09734484 +1 107.9072975 +1 -118.7333367 +1 1 2 9
H 1.10407341 +1 109.7499998 +1 -121.2632915 +1 3 2 4
H 1.10380119 +1 109.7653468 +1 -117.4015914 +1 3 2 11
H 1.10851634 +1 111.0285804 +1 121.3236848 +1 4 3 5
H 1.10861373 +1 111.0050517 +1 117.4598374 +1 4 3 13
H 1.10567015 +1 110.1956418 +1 -121.7742603 +1 5 4 6
H 1.10577090 +1 110.1711618 +1 -116.5501543 +1 5 4 15
H 1.10644906 +1 110.0340422 +1 121.8942441 +1 6 5 7
H 1.10656499 +1 110.0149162 +1 116.2472936 +1 6 5 17
H 1.09566715 +1 111.4655732 +1 -60.2217677 +1 7 6 5
H 1.09569938 +1 111.4711158 +1 120.1655559 +1 7 6 19
H 1.09570454 +1 111.2206463 +1 119.9027211 +1 7 6 20