Accuracy

thioxanthone   1534 Thioxanthone

(Previous)     (Back)     (Next)         Geometry predicted using PM7

    

    #  Species Formula
  1524 Ethyne sulfenic acidC2H2OS
  1525 Thiolacetic acidC2H4OS
  1526 Dimethyl sulfoxideC2H6OS
  1527 Dimethyl sulfoxide (Geo)C2H6OS
  1528 S-EthylthioacetateC4H8OS
  1529 Diethyl sulfoxideC4H10OS
  1530 Benzenesulfenic acidC6H6OS
  1531 Dipropyl sulfoxideC6H14OS
  1532 PhenoxathiinC12H8OS
  1533 Diphenyl sulfoxideC12H10OS
  1534 Thioxanthone C13H8OS
  1535 Bis-diethylamine sulfoxideC8H20N2OS
  1536 Sulfur dioxide (Geo)O2S
  1537 Sulfur dioxideO2S
  1538 S(OH)2H2O2S
  1539 Dimethyl sulfoneC2H6O2S
  1540 Dimethyl sulfone (Geo)C2H6O2S
  1541 Methylethyl sulfoneC3H8O2S
  1542 Divinyl sulfoneC4H6O2S
  1543 2,5-Dihydrothiophene sulfoneC4H6O2S
  1544 Diethyl sulfoneC4H10O2S


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.
  

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