return to home page

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

Geometry Comparison

C4H10O (Methyl propyl ether)


distance is atom 10 (C) to atom 13 (C)

Experimental bond length is 1.516  Å

Display Options
Switch to bar chart display
Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.526
PM6 1.529
composite G3 1.520
G3B3 1.524
G4 1.524
CBS-Q 1.521

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 1.546 1.527 1.527 1.518 1.520 1.519 1.519 1.518 1.518 1.519 1.517 1.517 1.518 1.517 1.519 1.517
density functional LSDA 1.542 1.513 1.513 1.505 1.504 1.503 1.503 1.500 1.500 1.502     1.503 1.497 1.502  
SVWN   1.513     1.504   1.503                  
BLYP 1.576 1.544 1.544 1.537 1.535 1.535 1.535 1.533 1.533 1.534     1.534 1.530 1.533  
B1B95 1.551 1.524 1.524 1.517 1.515 1.515 1.515 1.512 1.513 1.515     1.514 1.510 1.512  
B3LYP 1.562 1.532 1.532 1.525 1.524 1.524 1.524 1.522   1.523 1.520 1.520 1.523 1.519    
B3LYPultrafine         1.524                     1.522
B3PW91   1.528 1.528 1.521 1.520 1.520 1.519 1.517   1.519     1.518 1.515 1.518  
mPW1PW91   1.525   1.518 1.517 1.517 1.517 1.514 1.515 1.517     1.516   1.516  
M06-2X         1.518                      
PBEPBE   1.535     1.526 1.526 1.526 1.523 1.524 1.525 1.521   1.525 1.521    
PBEPBEultrafine         1.526                      
PBE1PBE         1.517                      
HSEh1PBE         1.517                      
TPSSh         1.531   1.532             1.527    
Moller Plesset perturbation MP2   1.536 1.536 1.532 1.517 1.515 1.515 1.518 1.519     1.514 1.522 1.513    
MP2=FULL         1.515 1.514 1.514 1.516                
MP3         1.520   1.518                  
MP3=FULL         1.524   1.523                  
B2PLYP         1.520                      
B2PLYP=FULLultrafine         1.520                      
Configuration interaction CID         1.515                      
CISD         1.515                      
Quadratic configuration interaction QCISD   1.542                            
Coupled Cluster CCD         1.520                      

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 1.533 1.531 1.530 1.528 1.525 1.525
density functional B1B95 1.536 1.532        
B3LYP 1.544 1.539 1.539 1.535 1.531 1.532
Moller Plesset perturbation MP2 1.556 1.534 1.548 1.527 1.546 1.545
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
Please use the error report form to report problems.