Accuracy

phenoxathiin   2132 Phenoxathiin

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    #  Species Formula
  2122 HOSHOS
  2123 Carbon oxysulfideCOS
  2124 Ethyne sulfenic acidC2H2OS
  2125 Thiolacetic acidC2H4OS
  2126 Dimethyl sulfoxideC2H6OS
  2127 Dimethyl sulfoxide (Geo)C2H6OS
  2128 S-EthylthioacetateC4H8OS
  2129 Diethyl sulfoxideC4H10OS
  2130 Benzenesulfenic acidC6H6OS
  2131 Dipropyl sulfoxideC6H14OS
  2132 Phenoxathiin C12H8OS
  2133 Diphenyl sulfoxideC12H10OS
  2134 ThioxanthoneC13H8OS
  2135 Bis-diethylamine sulfoxideC8H20N2OS
  2136 Sulfur dioxide (Geo)O2S
  2137 Sulfur dioxideO2S
  2138 S(OH)2H2O2S
  2139 Dimethyl sulfoneC2H6O2S
  2140 Dimethyl sulfone (Geo)C2H6O2S
  2141 Methylethyl sulfoneC3H8O2S
  2142 2,5-Dihydrothiophene sulfoneC4H6O2S


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