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Geometry Comparison

BeH (beryllium monohydride)


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

Experimental bond length is 1.343  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical AM1 1.314
PM3 1.159
PM6 1.322
composite G2 1.347
G3 1.347
G3B3 1.349
G4 1.344
CBS-Q 1.348

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 cc-pCVDZ cc-pCVTZ daug-cc-pVTZ
hartree fock HF 1.301 1.356 1.356 1.353 1.348 1.346 1.345 1.346 1.343 1.343 1.341 1.343 1.352 1.159 1.341 1.348 1.342 1.340 1.351 1.342 1.342
ROHF 1.300 1.354 1.354 1.352 1.346 1.345 1.344 1.345 1.341 1.341 1.339 1.343 1.350 1.342 1.341 1.345 1.340 1.341 1.351 1.342  
density functional LSDA 1.327 1.377 1.377 1.373 1.365 1.364 1.364 1.362 1.359 1.360   1.361 1.373 1.358   1.368 1.357   1.370 1.357  
BLYP 1.327 1.365 1.365 1.361 1.354 1.353 1.353 1.351 1.348 1.349   1.352 1.360 1.159   1.357     1.359 1.347  
B1B95 1.320 1.362 1.362 1.359 1.352 1.351 1.351 1.347 1.347 1.347   1.348 1.358 1.346   1.352 1.344   1.355 1.344  
B3LYP 1.319 1.359 1.359 1.355 1.349 1.347 1.347 1.345 1.344 1.344 1.342 1.346 1.355 1.342 1.339 1.350 1.341 1.340 1.353 1.341  
B3LYPultrafine   1.360     1.349 1.348 1.348 1.346       1.346 1.355 1.342   1.350 1.342   1.353 1.341  
B3PW91 1.321 1.365 1.365 1.361 dnf 1.353 1.353 1.352 1.349 1.350   1.351 1.159 1.159   1.356     1.359 1.348  
mPW1PW91 1.320 1.364 1.364 1.361 1.354 1.353 1.353 1.352 1.349 1.349   1.351 1.360 1.348   1.355 1.347   1.358 1.348  
M06-2X 1.319 1.361 1.361 1.362 1.355 1.352 1.352 1.349 1.345 1.348 1.343 1.348 1.356 1.344   1.351 1.343   1.354 1.343  
PBEPBE 1.330 1.374 1.374 1.371 1.364 1.362 1.362 1.361 1.358 1.358 1.357 1.361 1.370 1.357   1.365 1.356   1.368 1.356  
PBEPBEultrafine   1.374     1.364 1.362 1.362 1.361       1.361 1.370 1.357   1.365 1.356   1.368 1.356  
PBE1PBE 1.321 1.367 1.367 1.364 1.357 1.357 1.355 1.355 1.351 1.351   1.353 1.362 1.351   1.358 1.349   1.361 1.349  
HSEh1PBE 1.320 1.366 1.366 1.363 1.356 1.355 1.355 1.354 1.350 1.351   1.352 1.362 1.350   1.357 1.349   1.360 1.349  
TPSSh   1.369 1.369 1.365 1.357 1.357 1.355 1.357   1.353   1.355 1.364 1.352   1.359 1.351   1.362 1.351  
wB97X-D     1.367   1.358   1.356   1.351     1.352 1.356 1.351     1.350        
B97D3   1.383     1.373   1.371   1.366   1.365 1.374   1.365     1.368       1.369
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 cc-pCVDZ cc-pCVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 1.315 1.364 1.364 1.363 1.348 1.340 1.339 1.350 1.342 1.340   1.339 1.352 1.342 1.338 1.351 1.341 1.339 1.350 1.340  
MP2=FULL 1.316 1.364 1.365 1.363 1.347 1.340 1.338 1.349 1.339 1.338   1.339 1.352 1.332 1.333 1.348 1.317 1.333 1.349 1.337  
ROMP2 1.315 1.363 1.363 1.362 1.347 1.339 1.339 1.349 1.340 1.339   1.338 1.352 1.341   1.350     1.350 1.339  
MP3         1.350   1.340         1.340 1.353 1.345         1.351 1.343  
MP3=FULL         1.350   1.339         1.339 1.353 1.334         1.350 1.339  
MP4   1.375     1.353     1.357 1.344     1.341 1.355 1.347   1.356 1.346   1.353 1.345  
MP4=FULL   1.374     1.353       1.342       1.355 1.336   1.353 1.318   1.352 1.342  
B2PLYP 1.315 1.360 1.360 1.357 1.348 1.344 1.344 1.346 1.341 1.342   1.343 1.352 1.342   1.349 1.340   1.351 1.340  
B2PLYP=FULL 1.315 1.360 1.360 1.357 1.348 1.344 1.344 1.346 1.340 1.340   1.342 1.352 1.338   1.348 1.333   1.350 1.339  
B2PLYP=FULLultrafine         1.348               1.352 1.338     1.333        
Configuration interaction CID   1.377 1.377 1.376 1.354     1.358                     1.354 1.346  
CISD   1.379 1.380 1.379 1.357     1.362                     1.356 1.348  
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 cc-pCVDZ cc-pCVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   1.379 1.378 1.379 1.357 1.344 1.344 1.361 1.346 1.345   1.345 1.358 1.349   1.358 1.348   1.356 1.348  
QCISD(T)         1.358 1.345 1.345 1.363       1.345 1.359 1.350   1.359 1.349   1.357 1.348  
QCISD(T)=FULL         1.357   1.344           1.358 1.339 1.340 1.356 1.321 1.340 1.356    
QCISD(TQ)                                     dnf    
QCISD(TQ)=FULL         1.357   1.344           1.358   1.340 1.357 1.321 1.340 dnf    
Coupled Cluster CCD   1.377 1.377 1.376 1.354 1.342 1.342 1.358 1.345 1.343   1.343 1.356 1.348   1.356 1.347   1.354 1.346  
CCSD         1.357 1.344 1.344 1.362       1.345 1.358 1.349 1.345 1.358 1.348 1.346 1.356 1.348  
CCSD=FULL         1.357             1.345 1.357 1.338 1.340 1.355 1.320 1.339 1.355 1.344  
CCSD(T)   1.381     1.358 1.345 1.345 1.363 1.347   1.350 1.345 1.359 1.350 1.346 1.359 1.349 1.346 1.357 1.348  
CCSD(T)=FULL         1.357             1.345 1.358 1.339 1.340 1.356 1.321 1.340 1.356 1.345  
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 cc-pCVDZ 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 1.368 1.347 1.351 1.350 1.361 1.326     1.347
density functional B1B95 1.368 1.349              
B3LYP 1.369 1.352 1.358 1.355 1.361 1.328     1.348
PBEPBE                 1.360
Moller Plesset perturbation MP2 1.381 1.355 1.361 1.353 1.370 1.329     1.344
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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