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

Geometry Comparison

CH2O2 (Dioxirane)


distance is atom 1 (C) to atom 4 (O)

Experimental bond length is 1.388  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical AM1 1.417
PM3 1.389
PM6 1.438
composite G2 1.358
G3 1.358
G4 1.380
CBS-Q 1.354

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 1.424 1.428 1.428 1.410 1.358 1.359 1.360 1.353 1.355 1.354 1.352 1.357 1.356 1.354 1.353 1.362 1.355
density functional LSDA 1.461 1.451 1.451 1.436 1.384 1.384 1.387 1.379 1.380 1.379     1.383 1.379   1.387  
SVWN   1.451     1.384   1.387                    
BLYP 1.489 1.479 1.479 1.464 1.409 1.410 1.413 1.406 1.407 1.405     1.409 1.406      
B1B95 1.457 1.453 1.453 1.435 1.382 1.382 1.384 1.377 1.378       1.380 1.378      
B3LYP 1.469 1.460 1.460 1.444 1.391 1.391 1.394 1.387 1.388 1.386   1.390 1.390 1.387   1.394 1.388
B3LYPultrafine         1.391                 1.387     1.380
B3PW91 1.461 1.455 1.455 1.438 1.385 1.386 1.387 1.380 1.382 1.381     1.384 1.381      
mPW1PW91 1.456 1.451 1.451 1.434 1.381 1.382 1.384 1.377 1.378 1.377     1.380 1.378      
M06-2X         1.382                        
PBEPBE 1.475 1.470 1.470 1.455 1.399 1.400 1.403 1.395 1.397 1.395     1.398 1.397     1.397
PBEPBEultrafine         1.399                        
PBE1PBE         1.381                        
HSEh1PBE         1.381                        
TPSSh         1.385   1.386             1.381      
Moller Plesset perturbation MP2 1.462 1.481 1.481 1.471 1.388 1.398 1.402 1.388 1.388 1.388   1.392 1.393 1.380   1.405 1.392
MP2=FULL 1.462 1.481 1.481 1.471 1.387 1.396 1.400 1.387 1.387 1.385     1.392 1.377      
MP3         1.390   1.383                    
MP3=FULL         1.383   1.383                    
MP4   1.485     1.401                        
B2PLYP         1.393                 1.379      
B2PLYP=FULLultrafine         1.392                        
Configuration interaction CID   1.457 1.457 1.443 1.380     1.370                  
CISD   1.459 1.459 1.446 1.381     1.372                  
Quadratic configuration interaction QCISD 1.473 1.475 1.475 1.463 1.394 1.393 1.396 1.384 1.384 1.383     1.389        
QCISD(T)         1.399   1.402   1.390                
Coupled Cluster CCD 1.473 1.469 1.469 1.456 1.391 1.390 1.392 1.380 1.380 1.379     1.385        
CCSD         1.393   1.395   1.383                
CCSD(T)         1.399   1.402   1.389                

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 1.422 1.370 1.419 1.368 1.417 1.417
density functional B1B95 1.449 1.395        
B3LYP 1.461 1.405 1.457 1.404 1.454 1.454
Moller Plesset perturbation MP2 1.489 1.412 1.482 1.411 1.485 1.484
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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