PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
thioxanthone
2135 Thioxanthone
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ΔHf: 22.5 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
Thioxanthone
H=22.5 HR=NIST
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.38886241 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.39685586 +1 119.7394384 +1 0.0000000 +0 2 1 0
C 1.39066381 +1 120.3401583 +1 -0.0131118 +1 3 2 1
C 1.39865429 +1 119.6497586 +1 0.0046228 +1 4 3 2
C 1.40269316 +1 120.5005883 +1 -0.0042759 +1 1 2 3
C 1.47898937 +1 116.8020348 +1 -179.9867875 +1 6 1 2
S 1.75530382 +1 116.4303523 +1 -179.9962865 +1 5 4 3
C 1.75535167 +1 105.0836878 +1 -179.9841018 +1 8 5 4
C 1.47894899 +1 120.9220838 +1 -179.9947848 +1 7 6 1
C 1.40269652 +1 116.8003738 +1 -179.9848225 +1 10 7 6
C 1.38871562 +1 120.4675749 +1 -179.9890552 +1 11 10 7
C 1.39666684 +1 119.7581269 +1 0.0058413 +1 12 11 10
C 1.39858954 +1 116.4156223 +1 -179.9993713 +1 9 8 5
O 1.21436397 +1 119.5374603 +1 0.0009026 +1 7 6 1
H 1.09601930 +1 120.4181622 +1 -179.9991462 +1 1 2 3
H 1.08835661 +1 120.2069434 +1 179.9993264 +1 2 1 6
H 1.08999174 +1 119.8113761 +1 179.9980418 +1 3 2 1
H 1.09097875 +1 119.2188267 +1 -179.9972028 +1 4 3 2
H 1.09598013 +1 119.0821703 +1 0.0050744 +1 11 10 7
H 1.08839528 +1 120.1877697 +1 -179.9942487 +1 12 11 10
H 1.08994530 +1 119.8221408 +1 179.9982541 +1 13 12 11
H 1.09098829 +1 121.1442140 +1 0.0224981 +1 14 9 8