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

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
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
density functional LSDA 1.485 1.563 1.563 1.570 1.483 1.483 1.484 1.480 1.480 1.471     1.477 1.476   1.480  
SVWN   1.563     1.483   1.484                    
BLYP 1.520 1.604 1.604 1.623 1.542 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      
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      
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         1.471                        
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         1.482                        
TPSSh         1.487   1.487             1.481      
Moller Plesset perturbation MP2 1.490 1.614 1.614 1.649 1.501 1.532 1.538 1.513 1.514 1.511   1.523 1.522 1.487   1.540 1.514
MP2=FULL 1.489 1.614 1.614 1.649 1.500 1.531 1.537 1.511 1.512 1.509     1.522 1.484      
MP3         1.503   1.486                    
MP3=FULL         1.485   1.486                    
MP4   1.629     1.548                        
B2PLYP         1.521                 1.486      
B2PLYP=FULLultrafine         1.521                        
Configuration interaction CID   1.568 1.568 1.588 1.484     1.462                  
CISD   1.576 1.576 1.601 1.490     1.468                  
Quadratic configuration interaction QCISD 1.496 1.609 1.609 1.648 1.522 1.523 1.526 1.500 1.502 1.499     1.515        
QCISD(T)         1.544   1.550   1.525                
Coupled Cluster CCD 1.490 1.589 1.589 1.614 1.507 1.507 1.509 1.484 1.485 1.484     1.497        
CCSD         1.520   1.523   1.499                
CCSD(T)         1.544   1.549   1.524                

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 1.514 1.450 1.518 1.451 1.516 1.516
density functional B1B95 1.551 1.485        
B3LYP 1.577 1.515 1.580 1.516 1.574 1.574
Moller Plesset perturbation MP2 1.641 1.539 1.641 1.539 1.640 1.639
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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