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

Geometry Comparison

C5H12O (Butane, 1-methoxy-)


distance is atom 3 (C) to atom 4 (O)

Experimental bond length is 1.415  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.403
PM6 1.437
composite G2 1.391
G3 1.391
G3B3 1.409
G4 1.403

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 1.433 1.432 1.432 1.423 1.391 1.391   1.389 1.391 1.387 1.387 1.391 1.391   1.395 1.389
density functional LSDA 1.451 1.431 1.431 1.424 1.390 1.391 1.395 1.389 1.391 1.386     1.389 1.389 1.395  
SVWN   1.430     1.390   1.394                  
BLYP 1.490 1.470   1.465 1.425 1.427 1.433   1.429 1.421     1.425 1.427 1.433  
B1B95 1.457 1.445 1.445 1.437 1.399 1.401 1.405 1.400 1.401 1.397     1.399 1.398 1.403  
B3LYP 1.469 1.453 1.453 1.446 1.409 1.410 1.415 1.410   1.405 1.409 1.413 1.409 1.410    
B3LYPultrafine         1.410                     1.406
B3PW91   1.448 1.448 1.440 1.404 1.404   1.403   1.400     1.403 1.403 1.409  
mPW1PW91   1.444   1.436 1.400 1.401 1.404 1.399 1.401 1.397     1.399   1.405  
M06-2X         1.403                      
PBEPBE   1.460     1.415 1.415 1.420 1.414 1.416 1.411 1.414   1.413 1.415    
PBEPBEultrafine         1.415                      
PBE1PBE         1.400                      
HSEh1PBE         1.400                      
TPSSh         1.426   1.429             1.425    
Moller Plesset perturbation MP2   1.467 1.467 1.467 1.417 1.415 1.411 1.411 1.410     1.413 1.412 1.410    
MP2=FULL         1.415     1.409                
MP3         1.413   1.423                  
MP3=FULL         1.424   1.424                  
B2PLYP         1.411                      
B2PLYP=FULLultrafine         1.406                      
Quadratic configuration interaction QCISD   1.415                            

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 1.433 1.401 1.432 1.401 1.429 1.429
density functional B1B95 1.444 1.410        
B3LYP 1.460 1.424 1.458 1.424 1.452 1.452
Moller Plesset perturbation MP2 1.483 1.430 1.480 1.429 1.479 1.479
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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