Accuracy

3-chlorobenzoic acid   2389 3-Chlorobenzoic acid

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

    

    #  Species Formula
  2379 3-ChlorophenolC6H5OCl
  2380 4-ChlorophenolC6H5OCl
  2381 2-ChlorobenzaldehydeC7H5OCl
  2382 Benzoyl chlorideC7H5OCl
  2383 Nitrosyl chlorideNOCl
  2384 NOCl (Geo)NOCl
  2385 Chlorine dioxideO2Cl
  2386 Chloroacetic acidC2H3O2Cl
  2387 DimethoxychloroboraneH6BC2O2Cl
  2388 2-Chlorobenzoic acidC7H5O2Cl
  2389 3-Chlorobenzoic acid C7H5O2Cl
  2390 4-Chlorobenzoic acidC7H5O2Cl
  2391 Nitryl chlorideNO2Cl
  2392 NO2Cl (Geo)NO2Cl
  2393 O3ClO3Cl
  2394 B3O3H2ClH2B3O3Cl
  2395 O4Cl(-)O4Cl
  2396 HOClO3 (Geo)HO4Cl
  2397 HOClO3HO4Cl
  2398 Li(I)O4Cl (CEJQIR) (Geo)H20LiC8O4Cl
  2399 Li(I)O4Cl (CEJQIR)H20LiC8O4Cl


ΔHf: -81.7 kcal/mol,     REF: P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
  
 PM7
3-Chlorobenzoic acid
 H=-81.7 HR=WHSMC03
  H     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.09572090 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.38739348 +1  121.8721852 +1    0.0000000 +0     2     1     0
  C     1.39086783 +1  122.5358904 +1 -179.9969255 +1     3     2     1
  C     1.39383308 +1  118.6195886 +1   -0.0026258 +1     4     3     2
  C     1.39480940 +1  120.2676669 +1   -0.0033420 +1     5     4     3
  C     1.39577118 +1  119.8272213 +1    0.0068113 +1     6     5     4
  C     1.47240411 +1  121.5509581 +1 -179.9923164 +1     7     6     5
  O     1.20417607 +1  127.8167837 +1  179.9481991 +1     8     7     6
 Cl     1.70763634 +1  118.6591463 +1  179.9870870 +1     3     2     4
  H     1.09122617 +1  121.0211368 +1  179.9997801 +1     4     3     5
  H     1.08985693 +1  119.8761676 +1 -179.9962784 +1     5     4     6
  H     1.09387048 +1  120.1304191 +1 -179.9982331 +1     6     5     7
  O     1.35973188 +1  111.6876813 +1 -179.9995200 +1     8     7     9
  H     0.99075088 +1  113.0131884 +1  179.9930691 +1    14     8     7