Accuracy

9,10-anthroquinone   1038 9,10-Anthroquinone

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

    

    #  Species Formula
  1028 2,3,5,6-Tetramethylbenzoic acidC11H14O2
  1029 Oxacyclododecan-2-oneC11H20O2
  1030 Ethyl nonanoateC11H22O2
  1031 1,1-DibutoxypropaneC11H24O2
  1032 Pentamethylbenzoic acidC12H16O2
  1033 5,5-Dimethyl-2-phenyl-1,3-dioxaneC12H16O2
  1034 2,2,6,6-Tetramethyl-3,5-heptanedioneC12H22O2
  1035 Ethyl decanoateC12H24O2
  1036 XanthoneC13H8O2
  1037 Phenyl benzoateC13H10O2
  1038 9,10-Anthroquinone C14H8O2
  1039 9,10-PhenanthroquinoneC14H8O2
  1040 Nitrogen dioxideNO2
  1041 Nitrogen dioxide (Geo)NO2
  1042 Nitrous acid (cis)(https://aip.scitation.org/doi/10.1063/1.1696387) (Geo)HNO2
  1043 Nitrous acid (trans) (https://aip.scitation.org/doi/10.1063/1.1696387) (Geo)HNO2
  1044 Nitrous acid, cisHNO2
  1045 Nitrous acid, transHNO2
  1046 Methyl nitriteCH3NO2
  1047 NitromethaneCH3NO2
  1048 Ethyl nitriteC2H5NO2


ΔHf: -18.1 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.
  

9,10-Anthroquinone
 H=-18.1 HR=NIST
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.48270606 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.39833356 +1  121.1033806 +1    0.0000000 +0     2     1     0
  C     1.48272652 +1  121.0871928 +1   -0.0126134 +1     3     2     1
  C     1.48283070 +1  117.8122365 +1   -0.0293350 +1     4     3     2
  C     1.48272191 +1  117.8081101 +1    0.0417051 +1     1     2     3
  C     1.39310538 +1  118.8771490 +1  179.9662352 +1     6     1     2
  C     1.39312986 +1  118.8953889 +1 -179.9586444 +1     5     4     3
  C     1.39314930 +1  120.0076674 +1  179.9991377 +1     3     2     1
  C     1.39312503 +1  118.8626424 +1 -179.9640865 +1     2     1     6
  C     1.39611099 +1  119.8739443 +1 -179.9985015 +1    10     2     1
  C     1.39614279 +1  119.8835493 +1    0.0015388 +1     9     3     2
  C     1.39610297 +1  119.8806959 +1 -179.9900350 +1     7     6     1
  C     1.39614014 +1  119.8839943 +1 -179.9954593 +1     8     5     4
  O     1.20992170 +1  121.1006091 +1 -179.9638798 +1     1     2     3
  O     1.20999227 +1  121.1013273 +1  179.9743790 +1     4     3     2
  H     1.09375646 +1  119.6363056 +1    0.0083000 +1     7     6     1
  H     1.09380217 +1  119.6352007 +1    0.0011355 +1     8     5     4
  H     1.09380616 +1  119.6271250 +1  179.9996757 +1     9     3     2
  H     1.09374474 +1  119.6399882 +1    0.0010448 +1    10     2     1
  H     1.08945049 +1  119.7718622 +1  179.9997424 +1    11    10     2
  H     1.08944680 +1  119.7704111 +1  179.9975556 +1    12     9     3
  H     1.08943286 +1  119.7777444 +1  179.9995159 +1    13     7     6
  H     1.08943659 +1  119.7760148 +1 -179.9948111 +1    14     8     5