Accuracy

anthone    911 Anthone

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

    

    #  Species Formula
   901 2,2,6,6-Tetramethyl-4-heptanoneC11H22O
   902 Dipentyl ketoneC11H22O
   903 Decyl methyl etherC11H24O
   904 DibenzofuranC12H8O
   905 m-HydroxybiphenylC12H10O
   906 o-HydroxybiphenylC12H10O
   907 p-HydroxybiphenylC12H10O
   908 Isobutyl phenyl ketoneC12H16O
   909 2,6-DiisopropylphenolC12H18O
   910 BenzophenoneC13H10O
   911 Anthone C14H10O
   912 1,1'-DiadamantylketoneC21H30O
   913 Nitric oxide, cationNO
   914 Nitric oxideNO
   915 Nitrogen oxide (Geo)NO
   916 Lithium oxynitride (Geo)LiNO
   917 NCOCNO
   918 Hydrogen isocyanate (Geo)HCNO
   919 Hydrogen isocyanateHCNO
   920 FormamideCH3NO
   921 Formamide (Geo)CH3NO


ΔHf: 5.6 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
Anthone
 H=5.59 HR=NIST
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.47695439 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.39526530 +1  121.3088850 +1    0.0000000 +0     2     1     0
  C     1.49498591 +1  122.0481636 +1   -0.0438132 +1     3     2     1
  C     1.49509029 +1  115.6781281 +1    0.0563845 +1     4     3     2
  C     1.47699367 +1  117.6084029 +1    0.0026907 +1     1     2     3
  C     1.39886541 +1  118.4614974 +1 -179.9888213 +1     6     1     2
  C     1.39894323 +1  118.4130206 +1  179.9864664 +1     2     1     6
  C     1.39962328 +1  119.3825747 +1  179.9704255 +1     3     2     1
  C     1.39974249 +1  118.5286190 +1  179.9653035 +1     5     4     3
  C     1.38993411 +1  120.1249013 +1 -179.9760585 +1     8     2     1
  C     1.39098705 +1  120.1708792 +1    0.0013563 +1     9     3     2
  C     1.38985080 +1  120.1354526 +1 -179.9910880 +1     7     6     1
  C     1.39095729 +1  120.1797148 +1  179.9981019 +1    10     5     4
  O     1.21219526 +1  121.2062833 +1 -179.9887933 +1     1     2     3
  H     1.11846155 +1  108.9445254 +1 -122.9990096 +1     4     3     2
  H     1.11845072 +1  108.9612201 +1  123.1491585 +1     4     3     2
  H     1.09454691 +1  119.1662539 +1    0.0072264 +1     7     6     1
  H     1.09455092 +1  119.1747164 +1    0.0229532 +1     8     2     1
  H     1.08735460 +1  119.9968379 +1 -179.9985766 +1     9     3     2
  H     1.08736016 +1  119.9882706 +1   -0.0024977 +1    10     5     4
  H     1.08759653 +1  120.2003235 +1  179.9999752 +1    11     8     2
  H     1.08949346 +1  119.8559871 +1 -179.9998877 +1    12     9     3
  H     1.08757640 +1  120.2120777 +1  179.9988698 +1    13     7     6
  H     1.08948718 +1  119.8683278 +1 -179.9997046 +1    14    10     5