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

Geometry Comparison

C6H5OCH3 (Anisole)


distance is atom 7 (O) to atom 8 (C)

Experimental bond length is 1.433  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM6 1.436
composite G2 1.398
G3 1.398
G3B3 1.414
G4 1.411

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 1.398 1.436 1.436 1.427 1.398 1.399 1.400 1.397 1.398 1.395 1.395 1.398 1.399 1.396 1.403 1.396
density functional LSDA 1.461 1.438 1.438 1.430 1.399 1.399 1.402 1.398 1.400 1.394     1.399 1.397 1.403  
SVWN   1.429     1.399   1.401                  
BLYP 1.435 1.479 1.479 1.471 1.435 1.436 1.441 1.436 1.439 1.431     1.435 1.436    
B1B95 1.463 1.450 1.450 1.440 1.408 1.409 1.411 1.408 1.409 1.405     1.408 1.406 1.410  
B3LYP 1.474 1.458 1.458 1.450 1.417 1.418 1.421 1.418 1.420 1.414   1.415 1.417 1.417 1.422  
B3LYPultrafine                               1.413
B3PW91 1.411 1.453 1.453 1.444 1.411 1.412 1.414 1.411 1.413 1.408     1.411 1.410    
mPW1PW91 1.408 1.449 1.449 1.440 1.408 1.408 1.411 1.407 1.409 1.405     1.408 1.407    
M06-2X         1.407                      
PBEPBE 1.423 1.468 1.468 1.459 1.423 1.424 1.427 1.423 1.425 1.420 1.423   1.423 1.424    
PBEPBEultrafine         1.423                      
PBE1PBE         1.407                      
HSEh1PBE         1.406                      
TPSSh         1.416   1.418             1.414    
Moller Plesset perturbation MP2 1.462 1.473 1.473 1.472 1.424 1.422 1.426 1.419 1.417 1.413   1.412 1.420 1.410 1.431  
MP2=FULL 1.462 1.472 1.472 1.471 1.422 1.420 1.424 1.417 1.415 1.409     1.419 1.406    
MP3             1.412                  
MP3=FULL         1.412   1.412                  
B2PLYP         1.414                 1.416    
Configuration interaction CID   1.450     1.405                      
CISD   1.451     1.406                      
Quadratic configuration interaction QCISD 1.474 1.470   1.468 1.423   1.425                  
Coupled Cluster CCD 1.472 1.465   1.463 1.420   1.421                  

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 1.436 1.407 1.436 1.407 1.432 1.432
density functional B1B95 1.446 1.415        
B3LYP 1.463 1.430 1.461 1.430 1.455 1.455
Moller Plesset perturbation MP2 1.486 1.436 1.484 1.435 1.483 1.483
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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