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Geometry Comparison

HBr (hydrogen bromide)


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

Experimental bond length is 1.414  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical AM1 1.421
PM3 1.471
PM6 1.450
composite G2 1.419
G3 1.413
G3B3 1.439
G3MP2 1.413
G4 1.423
CBS-Q 1.408

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-pVDZ daug-cc-pVTZ
hartree fock HF 1.412 1.432 1.417 1.417 1.419 1.400 1.401 1.416 1.409 1.397 1.407 1.407 1.412 1.408 1.407 1.412 1.408 1.407 1.412 1.408
ROHF   1.432 1.417 1.416 1.419 1.400 1.418 1.416 1.409   1.408 1.407 1.412 1.408 1.407 1.412 1.408 1.407 1.412 1.408
density functional LSDA 1.439 1.463 1.438 1.448 1.442 1.421 1.424 1.441 1.431 1.416     1.437 1.429   1.436        
BLYP 1.449 1.470 1.447 1.454 1.455 1.429 1.432 1.449 1.438 1.425 1.436 1.436 1.446 1.436   1.444 1.436   1.444 1.436
B1B95 1.435 1.448 1.428 1.433 1.430 1.411 1.413 1.420 1.420 1.408 1.417 1.417 1.425 1.418   1.424 1.418   1.424 1.417
B3LYP 1.437 1.455 1.434 1.440 1.438 1.418 1.419 1.436 1.426 1.413 1.424 1.424 1.433 1.424 1.424 1.432 1.424 1.424 1.432 1.424
B3LYPultrafine   1.455     1.439 1.418 1.420 1.436   1.414 1.424 1.425 1.433 1.425   1.432 1.426   1.432 1.424
B3PW91 1.436 1.452 1.431 1.436 1.434 1.413 1.415 1.432 1.423 1.410 1.421 1.421 1.428 1.422   1.428 1.423   1.428 1.422
mPW1PW91 1.449 1.449 1.428 1.433 1.431 1.411 1.412 1.429 1.421 1.408 1.419 1.419 1.425 1.419   1.425 1.419   1.425 1.419
M06-2X 1.429 1.449 1.430 1.433 1.432 1.411 1.414 1.430 1.421 1.409 1.419 1.421 1.426 1.422   1.426 1.422   1.426 1.421
PBEPBE 1.446 1.467 1.442 1.449 1.445 1.424 1.426 1.444 1.434 1.420 1.432 1.432 1.439 1.432   1.439 1.432   1.439 1.432
PBEPBEultrafine   1.466     1.445 1.424 1.427 1.444   1.421 1.432 1.433 1.440 1.433   1.440 1.433   1.439 1.432
PBE1PBE 1.433 1.429 1.429 1.434 1.432 1.432 1.414 1.431 1.422 1.409 1.420 1.420 1.426 1.420   1.426 1.420   1.426 1.420
HSEh1PBE 1.434 1.451 1.430 1.435 1.433 1.412 1.414 1.431 1.422 1.409 1.421 1.421 1.427 1.421   1.427 1.421   1.427 1.421
TPSSh 1.436 1.452 1.431 1.435 1.437 1.413 1.415 1.432 1.423 1.409 1.422 1.422 1.429 1.423 1.421 1.429 1.422 1.421 1.429 1.422
wB97X-D 1.434 1.446 1.431 1.431 1.434 1.410 1.412 1.428 1.420 1.407 1.418 1.418 1.412 1.419 1.418 1.425 1.419 1.418 1.425 1.418
B97D3 1.448 1.460 1.436 1.444 1.439 1.418 1.420 1.438 1.428 1.414 1.426 1.426 1.434 1.426 1.425 1.433 1.425 1.425 1.433 1.426
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-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 1.427 1.450 1.429 1.436 1.441 1.406 1.408 1.432 1.412 1.402 1.416 1.407 1.418 1.405 1.403 1.420 1.405 1.403 1.420 1.407
MP2=FULL 1.427 1.450 1.429 1.435 1.441 1.404 1.406 1.428 1.409 1.392 1.412 1.408 1.417 1.399 1.400 1.419 1.396 1.399 1.419 1.400
MP3         1.440   1.406       1.418 1.409 1.420 1.410         1.422 1.410
MP3=FULL   1.457 1.433 1.440 1.445 1.406 1.407 1.433 1.412 1.399 1.415 1.410 1.419 1.405   1.421 1.403   1.421 1.403
MP4   1.462     1.443       1.416   1.421 1.411 1.422 1.411   1.425 1.412   1.425 1.412
MP4=FULL   1.462     1.442       1.414   1.418   1.421 1.408   1.424 1.405   1.423 1.406
B2PLYP 1.432 1.451 1.430 1.436 1.439 1.411 1.414 1.431 1.420 1.407 1.420 1.417 1.426 1.418   1.426 1.418   1.426 1.417
B2PLYP=FULL 1.432 1.451 1.430 1.436 1.435 1.411 1.413 1.431 1.419 1.407 1.419 1.417 1.425 1.416   1.426 1.415   1.426 1.415
B2PLYP=FULLultrafine 1.432 1.451 1.431 1.436 1.435 1.411 1.414 1.431 1.419 1.407 1.419 1.417 1.426 1.416   1.426 1.415   1.426 1.416
Configuration interaction CID   1.461 1.433 1.444 1.439     1.433     1.416   1.420 1.407         1.420 1.407
CISD   1.463 1.434 1.445 1.440     1.434     1.417   1.420 1.408         1.421 1.407
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-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   1.465 1.437 1.448 1.449 1.410 1.412 1.438 1.416 1.407 1.421 1.411 1.423 1.411   1.425 1.411   1.424 1.411
QCISD(T)         1.445     1.440     1.423 1.413 1.424 1.413   1.427 1.413   1.426 1.413
QCISD(T)=FULL         1.444   1.411       1.420   1.423 1.409 1.408 1.425 1.406 1.407 1.425 1.407
QCISD(TQ)         1.445   1.413       1.423   1.424 1.413 1.412 1.427 1.414 1.411 1.426 1.413
QCISD(TQ)=FULL         1.445   1.412       1.420   1.423 1.409 dnf 1.425 1.407 dnf 1.425 dnf
Coupled Cluster CCD   1.463 1.436 1.445 1.448 1.409 1.411 1.437 1.415 1.408 1.419 1.410 1.422 1.410   1.424 1.410   1.423 1.410
CCSD         1.449 1.410 1.412 1.438 1.416 1.407 1.420 1.411 1.423 1.411 1.409 1.425 1.410 1.409 1.424 1.411
CCSD=FULL         1.449         1.398 1.417 1.412 1.422 1.406 1.405 1.423 1.402 1.404 1.423 1.404
CCSD(T)         1.445 1.410 1.413 1.440 1.418 1.410 1.423 1.413 1.424 1.413 1.411 1.426 1.413 1.411 1.426 1.413
CCSD(T)=FULL         1.444           1.420 1.413 1.423 1.410 1.408 1.425 1.406 1.407 1.425 1.407
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-pVDZ 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 1.431   1.434   1.443 1.429 1.406   1.406
ROHF             1.406   1.408
density functional LSDA             1.431    
BLYP             1.438   1.435
B1B95 1.458           1.419   1.417
B3LYP 1.460   1.461   1.467 1.455 1.425   1.425
B3LYPultrafine             1.425   1.424
B3PW91             1.423   1.421
mPW1PW91             1.420   1.419
M06-2X             1.421   1.421
PBEPBE             1.434   1.434
PBEPBEultrafine             1.434   1.432
PBE1PBE             1.421   1.420
HSEh1PBE             1.422   1.420
TPSSh             1.423   1.422
wB97X-D 1.450   1.453   1.459 1.446 1.419   1.418
B97D3             1.428   1.425
Moller Plesset perturbation MP2 1.454   1.456   1.461 1.450 1.404   1.407
MP2=FULL             1.401   1.405
ROMP2             1.404    
MP3             1.407   1.411
MP3=FULL             1.405   1.409
MP4             1.410   1.414
MP4=FULL             1.407   1.411
B2PLYP             1.417   1.417
B2PLYP=FULL             1.416   1.416
B2PLYP=FULLultrafine             1.416   1.417
Configuration interaction CID             1.405   1.408
CISD             1.405   1.409
Quadratic configuration interaction QCISD             1.409   1.413
QCISD(T)             1.411   1.415
QCISD(T)=FULL             1.408   1.412
QCISD(TQ)                 1.416
QCISD(TQ)=FULL                 1.413
Coupled Cluster CCD             1.408   1.412
CCSD             1.409   1.413
CCSD=FULL             1.406   1.411
CCSD(T)             1.411   1.415
CCSD(T)=FULL             1.408   1.412
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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