return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Comparisons > Bonds, angles OR Comparisons > Geometry > Bonds, angles

Geometry Comparison

BeO (beryllium oxide)


distance is atom 1 (Be) to atom 2 (O)

Experimental bond length is 1.331  Å

Display Options
Switch to bar chart display
Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.304
PM6 1.312
composite G2 1.296
G3 1.296
G3B3 1.331
G4 1.319
CBS-Q 1.296

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-pVQZ daug-cc-pVTZ
hartree fock HF 1.269 1.327 1.327 1.322 1.296 1.296 1.300 1.291 1.291 1.293 1.291 1.305 1.307 1.275 1.290 1.309 1.294 1.291 1.294
density functional LSDA 1.335 1.365 1.365 1.358 1.332 1.332 1.335 1.326 1.326 1.328   1.343 1.343 1.327   1.341 1.327    
BLYP 1.347 1.377 1.377 1.372 1.337 1.348 1.351 1.341 1.341 1.343   1.359 1.358 1.342   1.359      
B1B95 1.324 1.358 1.358 1.353 1.324 1.327 1.329 1.321 1.321 1.323   1.334 1.338 1.319   1.336 dnf    
B3LYP 1.325 1.359 1.359 1.353 1.328 1.328 1.332 1.321 1.321 1.324 1.320 1.338 1.338 1.323 1.319 1.339 1.323 1.320  
B3LYPultrafine         1.328               1.338 1.323   1.339 1.318    
B3PW91 1.326 1.360 1.360 1.355 1.328 1.328 1.331 1.322 1.322 1.325   1.338       1.339      
mPW1PW91 1.321 1.356 1.356 1.351 1.324 1.324 1.327 1.318 1.318 1.321   1.335 1.335 1.320   1.336 1.320    
M06-2X 1.306 1.345 1.345 1.340 1.318 1.318 1.322 1.312 1.312 1.315 1.312 1.327 1.326 1.315   1.329 1.315    
PBEPBE 1.346 1.378 1.378 1.374 1.347 1.347 1.351 1.341 1.341 1.344 1.338 1.358 1.359 1.342   1.359 1.342    
PBEPBEultrafine         1.347               1.359 1.342   1.359 1.342    
PBE1PBE 1.321 1.358 1.358 1.352 1.325 1.325 1.329 1.319 1.319 1.322   1.336 1.337 1.321   1.337 1.321    
HSEh1PBE 1.321 1.358 1.358 1.352 1.325 1.325 1.329 1.319 1.319 1.322   1.336 1.337 1.321   1.337 1.321    
TPSSh   1.367 1.367 1.362 1.335 1.335 1.338 1.329   1.325     1.346 1.330   1.347 1.330    
wB97X-D     1.351   1.319   1.322   1.315     1.327 1.322 1.317     1.317    
B97D3   1.368     1.337   1.339   1.332   1.330 1.359   1.333     1.344   1.343
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-pVQZ daug-cc-pVTZ
Moller Plesset perturbation MP2 1.373 1.404 1.404 1.399 1.344 1.360 1.364 1.337 1.351 1.355   1.370 1.375 1.354 1.348 1.379 1.356 1.350  
MP2=FULL 1.373 1.404 1.404 1.399 1.356 1.356 1.360 1.348 1.348 1.341   1.369 1.372 1.348 1.341 1.368 1.345 1.342  
MP3         1.318   1.317                        
MP3=FULL         1.314   1.318                        
MP4   1.606     1.455     1.418 1.418     1.440 1.528 1.400   1.447 1.397    
MP4=FULL   1.606     1.443       1.413       1.525 1.391   1.426 1.378    
B2PLYP         1.345                            
B2PLYP=FULLultrafine         1.344               1.356 1.337     1.336    
Configuration interaction CID   1.356 1.356 1.354 1.323     1.314                      
CISD   1.368 1.368 1.366 1.329     1.320                      
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-pVQZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   1.413 1.413 1.414 1.371 1.371 1.372 1.361 1.361 1.354   1.379 1.387 1.349   1.382 1.349    
QCISD(T)         1.338     1.337       1.352 1.354 1.345   1.360 1.346    
Coupled Cluster CCD   1.363 1.363 1.361 1.330 1.330 1.334 1.321 1.321 1.324   1.338 1.342 1.323   1.347 1.325    
CCSD         1.336     1.328       1.345 1.349 1.328 1.322 1.353 1.330 1.324  
CCSD=FULL         1.333             1.344 1.347 1.324 1.316 1.342 1.320 1.316  
CCSD(T)         1.353 1.353   1.345     1.340 1.363 1.369 1.344 1.338 1.370 1.346 1.339  
CCSD(T)=FULL         1.349             1.362 1.366 1.340 1.331 1.359 1.335 1.331  
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-pVQZ 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 1.332 1.304 1.308 1.293 1.340 1.304     1.296
density functional B1B95 1.362 1.335              
B3LYP 1.365 1.338 1.345 1.327 1.371 1.331     1.321
PBEPBE                 1.335
Moller Plesset perturbation MP2 1.411 1.370 1.389 1.358 1.419 1.365     1.342
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
Please use the error report form to report problems.