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Geometry Comparison

CH2O2 (Dioxirane)


distance is atom 4 (O) to atom 5 (O)

Experimental bond length is 1.516  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical AM1 1.346
PM3 1.613
PM6 1.468
composite G2 1.447
G3 1.447
G4 1.477
CBS-Q 1.439

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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pCVTZ daug-cc-pVTZ
hartree fock HF 1.418 1.522 1.522 1.534 1.447 1.447 1.446 1.432 1.432 1.435 1.431 1.436 1.442 1.435 1.433 1.443 1.435   1.434
density functional BLYP 1.520 1.604 1.604 1.623 1.506 1.542 1.545 1.540 1.539 1.530     1.536 1.535          
B1B95 1.477 1.561 1.561 1.569 1.484 1.483 1.484 1.478 1.478       1.479 1.476     1.464    
B3LYP 1.490 1.574 1.574 1.589 1.506 1.506 1.508 1.501 1.500 1.493   1.503 1.500 1.498   1.503 1.498    
B3LYPultrafine         1.506                 1.498     1.481    
B3PW91 1.482 1.565 1.565 1.576 1.490 1.490 1.491 1.484 1.484 1.479     1.485 1.482     1.470    
mPW1PW91 1.474 1.559 1.559 1.568 1.483 1.482 1.483 1.476 1.475 1.471     1.478 1.474          
M06-2X     1.547   1.471         1.456 1.460     1.459     1.459    
PBEPBE 1.505 1.589 1.589 1.603 1.516 1.516 1.518 1.513 1.512 1.504     1.512 1.509     1.509    
PBEPBEultrafine         1.516                            
PBE1PBE         1.480                            
HSEh1PBE   1.559     1.482   1.483             1.474          
TPSSh         1.487   1.487     1.478       1.481          
wB97X-D     1.532   1.468   1.468   1.462     1.464 1.468 1.462     1.462    
B97D3   1.593     1.519   1.521   1.514   1.507 1.518   1.510     1.511   1.510
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pCVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 1.490 1.614 1.614 1.649 1.501 1.532 1.538 1.487 1.514 1.486   1.523 1.522 1.510   1.540 1.489    
MP2=FULL 1.489 1.614 1.614 1.649 1.500 1.531 1.537 1.511 1.512 1.485     1.522 1.484     1.485    
MP3         1.503   1.486                        
MP3=FULL         1.485   1.486                        
MP4   1.629     1.548                            
B2PLYP         1.494         1.483       1.486     1.512   1.512
B2PLYP=FULLultrafine         1.521               1.514 1.508     1.510 1.510  
Configuration interaction CID   1.568 1.568 1.588 1.484     1.462                      
CISD   1.576 1.576 1.601 1.490     1.468                      
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pCVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD 1.496 1.609 1.609 1.648 1.495 1.523 1.526 1.500 1.502 1.479     1.515 1.479     1.479    
QCISD(T)         1.544   1.550   1.525                    
Coupled Cluster CCD 1.490 1.589 1.589 1.614 1.487 1.507 1.509 1.484 1.485 1.484     1.497            
CCSD         1.494   1.523   1.499 1.478       1.477     1.478    
CCSD=FULL         1.493         1.476       1.475     1.475    
CCSD(T)         1.544   1.549   1.524                    
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pCVTZ daug-cc-pVTZ

Calculated bond length in Å
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 1.514 1.450 1.518 1.451 1.516 1.516     1.437
density functional B1B95 1.551 1.485              
B3LYP 1.577 1.515 1.580 1.516 1.574 1.574     1.480
PBEPBE                 1.485
Moller Plesset perturbation MP2 1.641 1.539 1.641 1.539 1.640 1.639     1.488
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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