Accuracy

dihydoxyphenylborane   1119 Dihydoxyphenylborane

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    #  Species Formula
  1109 Methyl 2,2-dimethyl-propanoateC6H12O2
  1110 Methyl 3-methylbutanoateC6H12O2
  1111 Methyl pentanoateC6H12O2
  1112 t-Butyl acetateC6H12O2
  1113 trans 4,5-Dimethyl-1,3-dioxaneC6H12O2
  1114 1,1-Diethoxy ethaneC6H14O2
  1115 1,1-Dimethoxy-butaneC6H14O2
  1116 1,2-Diethoxy ethaneC6H14O2
  1117 1,6-HexanediolC6H14O2
  1118 2,3-Dimethyl-2,3-butanediolC6H14O2
  1119 Dihydoxyphenylborane H7BC6O2
  1120 3-(2-Furanyl)-2-propenalC7H6O2
  1121 Benzoic acidC7H6O2
  1122 Phenyl formateC7H6O2
  1123 TropoloneC7H6O2
  1124 3-Methyl-1,2-benzenediolC7H8O2
  1125 4-Methyl 1,2-BenzenediolC7H8O2
  1126 Ethyl 2-methylene-3-butenoateC7H10O2
  1127 Ethyl 2-pentynoateC7H10O2
  1128 Ethyl 3-pentynoateC7H10O2
  1129 Ethyl 4-pentynoateC7H10O2


ΔHf: -130.4 kcal/mol,     REF: Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
  
 PM7
Dihydoxyphenylborane
 H=-130.4 HR=PW91D
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     2.78349347 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.39401324 +1   59.9985965 +1    0.0000000 +0     1     2     0
  C     1.39396410 +1   60.0001411 +1  179.9528003 +1     1     2     3
  C     1.39513554 +1  120.0328892 +1   -0.1276341 +1     3     1     2
  C     1.39518683 +1  120.0356273 +1   -0.1736672 +1     4     1     2
  H     1.08755685 +1  179.9920160 +1  -39.4377424 +1     1     2     3
  H     1.08767858 +1  119.9616831 +1  179.8847356 +1     3     1     2
  H     1.08765696 +1  119.9691980 +1  179.8692465 +1     4     1     2
  H     1.08943179 +1  119.2562896 +1  179.9199286 +1     5     3     1
  H     1.08939168 +1  119.2502848 +1  179.9318137 +1     6     4     1
  B     1.57159602 +1  179.9094035 +1  -75.0137937 +1     2     1     3
  O     1.40000504 +1  122.7584027 +1   62.4635802 +1    12     2     5
  O     1.39982545 +1  122.7718051 +1 -117.5404456 +1    12     2     5
  H     0.96313187 +1  115.5963403 +1    1.4460401 +1    13    12     2
  H     0.96299979 +1  115.6396475 +1    1.4931142 +1    14    12     2