PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
phenoxathiin
2133 Phenoxathiin
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ΔHf: 30.1 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
Phenoxathiin
H=30.07 HR=NIST
O 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.36983791 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.39187370 +1 126.3102210 +1 0.0000000 +0 2 1 0
S 1.75864530 +1 122.4305187 +1 0.0346987 +1 3 2 1
C 1.75862587 +1 101.3552349 +1 0.2167374 +1 4 3 2
C 1.36977169 +1 121.1495838 +1 -0.3555542 +1 1 2 3
C 1.40014733 +1 111.7752140 +1 -179.6870749 +1 6 1 2
C 1.38947344 +1 118.5396275 +1 -179.9401302 +1 7 6 1
C 1.39637933 +1 120.3196480 +1 -0.0054360 +1 8 7 6
C 1.39565572 +1 118.8271209 +1 179.7920889 +1 5 4 3
C 1.39563672 +1 118.7689505 +1 -179.9253461 +1 3 2 1
C 1.39262643 +1 120.0663566 +1 0.0180225 +1 11 3 2
C 1.39635291 +1 120.4353192 +1 -0.0187181 +1 12 11 3
C 1.40014467 +1 111.8089900 +1 179.6969383 +1 2 1 6
H 1.08835276 +1 119.8602912 +1 0.0436036 +1 7 6 1
H 1.08994944 +1 119.7410309 +1 179.9948295 +1 8 7 6
H 1.08801690 +1 119.8025029 +1 -179.9993440 +1 9 8 7
H 1.09225812 +1 120.6711343 +1 -0.0299778 +1 10 5 4
H 1.09227856 +1 120.6865227 +1 -179.9907054 +1 11 3 2
H 1.08802030 +1 119.7692038 +1 179.9829202 +1 12 11 3
H 1.08994825 +1 119.9214168 +1 179.9953190 +1 13 12 11
H 1.08834970 +1 119.8582568 +1 -0.0690733 +1 14 2 1