PM7 Accuracy

m-salicylic acid   1328 m-Salicylic acid

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

   

    #  Species Formula
  1318 1,3,5-TrioxaneC3H6O3
  1319 Methyl hydroxyacetateC3H6O3
  1320 GlycerolC3H8O3
  1321 Trimethoxyborane (Geo)H9BC3O3
  1322 TrimethoxyboraneH9BC3O3
  1323 Maleic anhydrideC4H2O3
  1324 Acetic anhydrideC4H6O3
  1325 TrimethoxymethaneC4H10O3
  1326 2,5,8-TrioxanonaneC6H14O3
  1327 TriethoxyboraneH15BC6O3
  1328 m-Salicylic acid C7H6O3
  1329 o-Salicylic acidC7H6O3
  1330 p-Salicylic acidC7H6O3
  1331 2,3-Butanediol, 2,3-dimethyl-, monoformateC7H14O3
  1332 Trimethoxymethyl benzeneC10H14O3
  1333 1-tert-Butoxy-3-propoxy-2-propanolC10H22O3
  1334 1-Butoxy-3-tert-butyl-2-propanolC11H24O3
  1335 Benzoic acid, anhydrideC14H10O3
  1336 Nitrate radicalNO3
  1337 Nitrate anionNO3
  1338 Nitric acid (Geo)HNO3


DHf: -112.1 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.
  
 PM7
m-Salicylic acid
 H=-112.1 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.40138692  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.39438183  1  122.2993433  1    0.0000000  0     2     1     0
  C     1.39500110  1  117.8170595  1   -0.0041653  1     3     2     1
  C     1.38866536  1  118.5291086  1    0.0034878  1     1     2     3
  C     1.39729522  1  120.4424074  1   -0.0087275  1     5     1     2
  H     1.08839197  1  119.6775390  1 -179.9907715  1     1     2     3
  O     1.35803037  1  115.1279589  1  179.9899048  1     2     1     3
  H     1.09037526  1  119.9025935  1  179.9923111  1     5     1     2
  H     1.08866343  1  121.3881021  1 -179.9988287  1     3     2     1
  H     1.09235590  1  120.2618450  1 -179.9980975  1     6     5     1
  C     1.47426336  1  121.0053194  1  179.9842759  1     4     3     2
  O     1.20442524  1  127.9949170  1 -179.7391998  1    12     4     3
  O     1.36052676  1  111.7709982  1    0.2725813  1    12     4     3
  H     0.99015978  1  113.0344573  1 -179.9384248  1    14    12     4
  H     0.98872667  1  112.2012217  1 -179.9979875  1     8     2     1