Accuracy

p-salicylic acid   1327 p-Salicylic acid

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

    

    #  Species Formula
  1317 GlycerolC3H8O3
  1318 Trimethoxyborane (Geo)H9BC3O3
  1319 TrimethoxyboraneH9BC3O3
  1320 Maleic anhydrideC4H2O3
  1321 Acetic anhydrideC4H6O3
  1322 TrimethoxymethaneC4H10O3
  1323 2,5,8-TrioxanonaneC6H14O3
  1324 TriethoxyboraneH15BC6O3
  1325 m-Salicylic acidC7H6O3
  1326 o-Salicylic acidC7H6O3
  1327 p-Salicylic acid C7H6O3
  1328 2,3-Butanediol, 2,3-dimethyl-, monoformateC7H14O3
  1329 Trimethoxymethyl benzeneC10H14O3
  1330 1-tert-Butoxy-3-propoxy-2-propanolC10H22O3
  1331 1-Butoxy-3-tert-butyl-2-propanolC11H24O3
  1332 Benzoic acid, anhydrideC14H10O3
  1333 Nitrate radicalNO3
  1334 Nitrate anionNO3
  1335 Nitric acid (Geo)HNO3
  1336 Nitric acidHNO3
  1337 Methyl nitrateCH3NO3


ΔHf: -117.7 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
p-Salicylic acid
 H=-117.7 HR=NIST
  C     0.01522212 +1   0.00754998 +1  -0.00048951 +1
  C     1.41670554 +1   0.00610493 +1  -0.03460684 +1
  C     2.07483269 +1   1.22607359 +1  -0.04054262 +1
  C     1.34043037 +1   2.41974542 +1  -0.01193699 +1
  C    -0.73738437 +1   1.18665226 +1   0.02861446 +1
  C    -0.05854777 +1   2.39922853 +1   0.02191963 +1
  O    -0.55628188 +1  -1.21798246 +1   0.00300825 +1
  H     1.95661546 +1  -0.93753904 +1  -0.05594370 +1
  H    -1.82109226 +1   1.15888693 +1   0.05474248 +1
  H     3.16870918 +1   1.26021405 +1  -0.06723177 +1
  H    -0.61388099 +1   3.34339919 +1   0.04399210 +1
  C     2.00895202 +1   3.72137190 +1  -0.01775629 +1
  O     1.50676022 +1   4.81736349 +1   0.00571083 +1
  O     3.36558585 +1   3.59742234 +1  -0.05427910 +1
  H     3.83210100 +1   4.46945816 +1  -0.05904860 +1
  H    -1.54428355 +1  -1.18009378 +1   0.02697706 +1