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IV.D.1. (XII.C.1.)

Geometry Comparison

C6H5OH (phenol)


distance is atom 1 (C) to atom 7 (O)

Experimental bond length is 1.364  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.369
PM6 1.382
composite G2 1.353
G3 1.353
G3B3 1.369
G4 1.361
CBS-Q 1.351

Calculated bond length in Å
Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 1.395 1.377 1.377 1.378 1.357 1.352 1.353 1.351 1.350 1.349 1.348 1.357 1.351 1.349 1.355 1.349
density functional LSDA 1.395 1.367 1.367 1.373 1.351 1.350 1.355 1.349 1.349 1.346     1.349 1.349 1.355  
SVWN   1.373     1.351   1.361                  
BLYP 1.429 1.401 1.401 1.409 1.384 1.383 1.388 1.382 1.382 1.377     1.381 1.382 1.388  
B1B95 1.404 1.381 1.381 1.385 1.359 1.359 1.363 1.358 1.358 1.356     1.358 1.357 1.362  
B3LYP 1.414 1.387 1.387 1.393 1.369 1.368 1.372 1.367   1.364 1.366 1.373 1.366 1.367 1.374  
B3LYPultrafine         1.369                     1.365
B3PW91   1.383 1.383 1.387 1.363 1.362 1.365 1.361   1.358     1.361 1.361 1.367  
mPW1PW91   1.380 1.380 1.385 1.360 1.359 1.362 1.358 1.358 1.356     1.358 1.358 1.364  
M06-2X         1.366                      
PBEPBE   1.392     1.373 1.371 1.376 1.370 1.371 1.368 1.371   1.370 1.371    
PBEPBEultrafine         1.372                      
PBE1PBE         1.359                      
HSEh1PBE         1.364                      
TPSSh         1.367   1.369             1.365    
Moller Plesset perturbation MP2   1.405 1.405 1.416 1.375 1.374 1.379 1.368 1.367 1.364   1.374 1.370 1.363 1.382  
MP2=FULL                           1.359    
MP3         1.372   1.367                  
MP3=FULL         1.367                      
B2PLYP         1.373                 1.367    
B2PLYP=FULLultrafine         1.372                      
Quadratic configuration interaction QCISD         1.375                      
Coupled Cluster CCD         1.375                      

Calculated bond length in Å
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 1.392 1.364 1.391 1.363 1.384 1.384
density functional B1B95 1.402 1.373        
B3LYP 1.415 1.386 1.413 1.384 1.402 1.402
Moller Plesset perturbation MP2 1.440 1.390     1.428 1.428
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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