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

Geometry Comparison

CuH (Copper monohydride)


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

Experimental bond length is 1.463  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM6 1.481
composite G2 1.485

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-pVTZ aug-cc-pVTZ
hartree fock HF 1.490 1.355 1.355 1.481 1.485 1.486 1.560 1.524 1.519 1.485   1.567   1.570
ROHF 1.490 1.355 1.355 1.481 1.485 1.486 1.560 1.524 1.519 1.485        
density functional LSDA 1.272 1.362 1.362 1.403 1.404 1.395 1.451 1.422 1.414 1.394       1.453
SVWN   1.774     1.404   1.451             1.453
BLYP   1.796 1.796 1.425 1.426 1.418 1.475 1.445 1.437 1.416       1.478
B1B95 1.428 1.366 1.366 1.418 1.420 1.414 1.482 1.444 1.437 1.413       1.485
B3LYP 1.402 1.372 1.372 1.418 1.419 1.413 1.478 1.442 1.435 1.412   1.475   1.482
B3LYPultrafine         1.419                 1.483
B3PW91 1.421 1.371 1.371 1.419 1.421 1.415 1.477 1.443 1.435 1.414       1.481
mPW1PW91 1.419 1.367 1.367 1.418 1.420 1.415 1.479 1.443 1.436 1.414       1.483
M06-2X         1.435                 1.541
PBEPBE 1.669 1.798 1.798 1.424 1.425 1.416 1.472 1.443 1.434 1.414        
PBEPBEultrafine                           1.475
PBE1PBE         1.420                 1.484
HSEh1PBE         1.420                 1.482
TPSSh         1.435   1.472           1.472 1.479
Moller Plesset perturbation MP2 1.504 1.389 1.389 1.401 1.386 1.379 1.454 1.419 1.408 1.381   1.463   1.452
MP2=FULL 1.495 1.395 1.395 1.405 1.386 1.369 1.448 1.415 1.402 1.368       1.440
ROMP2   1.390 1.390 1.401 1.386 1.379 1.454 1.419 1.408 1.381        
MP3         1.409   1.419             1.511
MP3=FULL         1.428   1.485              
MP4   1.443     1.399       1.418         1.449
B2PLYP         1.417               1.468 1.474
B2PLYP=FULL                           1.471
Configuration interaction CID   1.419 1.419 1.422 1.412     1.461           1.498
CISD   1.434 1.434 1.428 1.417     1.462           1.496
Quadratic configuration interaction QCISD   1.507 1.507     1.654 1.494 1.478 1.460 1.498       1.493
QCISD(T)         1.329   1.400 1.448 1.428   1.484 1.427   1.478
QCISD(T)=FULL                           1.398
QCISD(TQ)                           1.482
Coupled Cluster CCD   1.465 1.465 1.416 1.404 1.396 1.482 1.459 1.443 1.401       1.494
CCSD         1.429                 1.495
CCSD=FULL                           1.488
CCSD(T)         1.431           1.489     1.484
CCSD(T)=FULL                     1.489     1.477

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 1.547   1.550   1.576 1.540
ROHF 1.547   1.550   1.576 1.540
density functional B3LYP 1.469   1.471   1.498 1.470
Moller Plesset perturbation MP2 1.470   1.471   1.539 1.467
ROMP2 1.470   1.471   1.539 1.467
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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