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

Geometry Comparison

C6H5OCH3 (Anisole)


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

Experimental bond length is 1.399  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM6 1.375
composite G2 1.350
G3 1.350
G3B3 1.363
G4 1.358

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 1.350 1.372 1.372 1.374 1.350 1.350 1.349 1.347 1.347 1.346 1.343 1.348 1.349 1.345 1.351 1.345
density functional LSDA 1.402 1.370 1.370 1.375 1.350 1.350 1.352 1.348 1.348 1.345     1.349 1.346 1.352  
SVWN   1.361     1.350   1.348                  
BLYP 1.382 1.403 1.403 1.411 1.382 1.382 1.385 1.380 1.380 1.376     1.381 1.379    
B1B95 1.411 1.380 1.380 1.384 1.359 1.359 1.360 1.356 1.356 1.354     1.357 1.353 1.359  
B3LYP 1.421 1.387 1.387 1.393 1.367 1.367 1.369 1.365 1.365 1.362   1.361 1.366 1.363 1.369  
B3LYPultrafine                               1.360
B3PW91 1.361 1.383 1.383 1.388 1.361 1.361 1.362 1.359 1.359 1.356     1.360 1.358    
mPW1PW91 1.358 1.379 1.379 1.384 1.358 1.358 1.359 1.356 1.356 1.354     1.357 1.354    
M06-2X         1.356                      
PBEPBE 1.372 1.395 1.395 1.400 1.372 1.372 1.374 1.370 1.370 1.367 1.368   1.371 1.369    
PBEPBEultrafine         1.372                      
PBE1PBE         1.358                      
HSEh1PBE         1.354                      
TPSSh         1.363   1.365             1.360    
Moller Plesset perturbation MP2 1.422 1.403 1.403 1.413 1.372 1.372 1.375 1.364 1.364 1.361   1.360 1.368 1.356 1.377  
MP2=FULL 1.422 1.403 1.403 1.413 1.371 1.370 1.373 1.363 1.362 1.355     1.367 1.352    
MP3             1.363                  
MP3=FULL         1.362   1.363                  
B2PLYP         1.363                 1.362    
Configuration interaction CID   1.386     1.357                      
CISD   1.386     1.357                      
Quadratic configuration interaction QCISD 1.438 1.405   1.413 1.373   1.375                  
Coupled Cluster CCD 1.438 1.402   1.411 1.372   1.373                  

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 1.386 1.358 1.387 1.358 1.378 1.378
density functional B1B95 1.397 1.368        
B3LYP 1.410 1.379 1.410 1.379 1.399 1.399
Moller Plesset perturbation MP2 1.434 1.383 1.431 1.382 1.424 1.424
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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