PM7 Accuracy

phenoxathiin   2135 Phenoxathiin

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    #  Species Formula
  2125 HOSHOS
  2126 Carbon oxysulfideCOS
  2127 Ethyne sulfenic acidC2H2OS
  2128 Thiolacetic acidC2H4OS
  2129 Dimethyl sulfoxideC2H6OS
  2130 Dimethyl sulfoxide (Geo)C2H6OS
  2131 S-EthylthioacetateC4H8OS
  2132 Diethyl sulfoxideC4H10OS
  2133 Benzenesulfenic acidC6H6OS
  2134 Dipropyl sulfoxideC6H14OS
  2135 Phenoxathiin C12H8OS
  2136 Diphenyl sulfoxideC12H10OS
  2137 ThioxanthoneC13H8OS
  2138 Bis-diethylamine sulfoxideC8H20N2OS
  2139 Sulfur dioxide (Geo)O2S
  2140 Sulfur dioxideO2S
  2141 S(OH)2H2O2S
  2142 Dimethyl sulfoneC2H6O2S
  2143 Dimethyl sulfone (Geo)C2H6O2S
  2144 Methylethyl sulfoneC3H8O2S
  2145 2,5-Dihydrothiophene sulfoneC4H6O2S


DHf: 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