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

Geometry Comparison

CH3OC2H5 (Ethane, methoxy-)


distance is atom 8 (H) to atom 9 (C)

Experimental bond length is 1.412  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.402
PM6 1.436
composite G2 1.391
G3 1.391
G3B3 1.406
G4 1.403
CBS-Q 1.390

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 1.433 1.433 1.423 2.155 1.391   1.389 1.391 1.388 1.387 1.391 1.391 1.388 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   1.431     1.390   1.395                  
BLYP 1.490 1.470 1.470 1.465   1.427 1.434 1.427 1.429 1.421     1.424 1.428 1.434  
B3LYP 1.469 1.453 1.453 1.446   1.410 1.415 1.410   1.405 1.408 1.412   1.410    
B3LYPultrafine                           2.162   1.406
B3PW91   1.448 1.448 1.440   1.404 1.408 1.403   1.400     1.403 1.403 1.408  
mPW1PW91   1.444   1.437 1.400 1.401 1.404 1.399 1.401 1.397     1.399 1.399 1.405  
M06-2X         1.403                      
PBEPBE   1.460     1.414 1.415 1.420 1.414 1.417 1.411 1.414   1.413 1.415   1.417
PBEPBEultrafine         2.179                      
PBE1PBE         1.400                      
HSEh1PBE         1.400                      
TPSSh         1.427   1.430             1.426    
Moller Plesset perturbation MP2   1.467 1.467 1.466   1.415 2.161 1.410 1.410     1.412 1.411 1.421 1.424  
MP2=FULL   1.466       1.413 1.418 1.409         1.410 1.417    
MP3         1.413   1.406                  
MP3=FULL         1.424   1.424                  
B2PLYP         1.411                 1.424    
B2PLYP=FULLultrafine         2.165                      
Quadratic configuration interaction QCISD   1.466     1.416     1.409                

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 B3LYP 1.460 1.424 1.458 1.424 1.452 1.452
Moller Plesset perturbation MP2 1.482 1.430 1.479 1.429 1.478 1.478
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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