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

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
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
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
SVWN   1.377     1.365 1.364 1.364 1.362 1.359 1.360     1.373 1.358   1.368 1.357   1.370 1.357
BLYP 1.327 1.365 1.365 1.361 1.355 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 1.354 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   1.348 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       1.355 1.364 1.352   1.359 1.351   1.362 1.351
Moller Plesset perturbation MP2 1.315 1.364 1.364 1.363 1.348 1.340 1.339 1.349 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
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
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)=FULL         1.357   1.344           1.358   1.340 1.357 1.321 1.340    
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

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 1.368 1.347 1.351 1.350 1.361 1.326
density functional B1B95 1.368 1.349        
B3LYP 1.369 1.352 1.358 1.355 1.361 1.328
Moller Plesset perturbation MP2 1.381 1.355 1.361 1.353 1.370 1.329
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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