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Geometry Comparison

ICl (Iodine monochloride)


distance is atom 1 () to atom 2 ()

Experimental bond length is 2.321  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 2.192

Calculated bond length in Å
Methods with standard basis sets
3-21G 3-21G* 6-31G* 6-31+G** 6-311G*
hartree fock HF 2.490 2.358     2.348
density functional LSDA 2.489 2.352     2.352
BLYP 2.557 2.420     2.424
B1B95 2.495 2.357     2.353
B3LYP 2.526 2.390     2.390
B3LYPultrafine 2.528 2.389     2.391
B3PW91 2.507 2.370     2.366
mPW1PW91 2.499 2.362     2.358
M06-2X 2.492 2.356     2.357
PBEPBE 2.527 2.386     2.387
PBEPBEultrafine 2.531 2.385     2.388
PBE1PBE 2.498 2.360     2.356
HSEh1PBE 2.504 2.365     2.362
wB97X-D   2.357      
B97D3 2.538     dnf  
3-21G 3-21G* 6-31G* 6-31+G** 6-311G*
Moller Plesset perturbation MP2 2.543 2.373 2.372   2.372
MP2=FULL 2.543 2.373     2.368
MP4 2.564 2.392     2.388
B2PLYP 2.530 2.382     2.380
Configuration interaction CID 2.549 2.375     2.363
CISD 2.555 2.377     2.364
3-21G 3-21G* 6-31G* 6-31+G** 6-311G*
Quadratic configuration interaction QCISD 2.568 2.389     2.382
QCISD(T) 2.572 2.397     2.392
Coupled Cluster CCD 2.559 2.384     2.377
CCSD 2.567 2.388     2.381
CCSD(T) 2.573 2.397     2.392
CCSD(T)=FULL 2.573 2.397     2.392
3-21G 3-21G* 6-31G* 6-31+G** 6-311G*

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 2.442   2.443   2.461 2.468 2.317   2.309
ROHF             2.317   2.309
density functional LSDA 2.484   2.484   2.500 2.497 2.316   2.305
BLYP 2.529   2.528   2.545 2.548 2.387   2.377
B1B95 2.473   2.473   2.491 2.490 2.320   2.311
B3LYP 2.497   2.496   2.513 2.516 2.355   2.345
B3LYPultrafine 2.497   2.497   2.513 2.516 2.355   2.345
B3PW91 2.479   2.478   2.496 2.498 2.332   2.322
mPW1PW91 2.470   2.469   2.487 2.490 2.324   2.313
M06-2X 2.461   2.462   2.477 2.481 2.324   2.316
PBEPBE 2.501   2.500   2.516 2.519 2.350   2.340
PBEPBEultrafine 2.502   2.501   2.517 2.520 2.350   2.340
PBE1PBE 2.468   2.467   2.485 2.488 2.322   2.312
HSEh1PBE 2.472   2.471   2.489 2.492 2.326   2.316
TPSSh             2.337   2.328
wB97X-D             2.324   2.315
B97D3             2.365   2.354
Moller Plesset perturbation MP2 2.506   2.506   2.516 2.525 2.319   2.307
MP2=FULL 2.506   2.506   2.516 2.526 2.316   2.304
ROMP2             2.318   2.307
MP3             2.332   2.323
MP3=FULL             2.330   2.321
MP4 2.534   2.531   2.546 2.551 2.338   2.327
MP4=FULL             2.335   2.324
B2PLYP 2.497   2.497   2.512 2.517 2.340   2.330
B2PLYP=FULL             2.340   2.329
B2PLYP=FULLultrafine             2.340   2.329
Configuration interaction CID 2.523   2.517   2.536 2.538 2.318   2.304
CISD 2.530   2.524   2.543 2.544 2.320   2.304
Quadratic configuration interaction QCISD 2.539   2.534   2.552 2.555 2.333   2.323
QCISD(T) 2.542   2.538   2.556 2.560 2.341   2.331
QCISD(T)=FULL             2.338   2.328
Coupled Cluster CCD 2.529   2.526   2.542 2.547 2.330   2.319
CCSD 2.538   2.533   2.551 2.554 2.333   2.322
CCSD=FULL             2.330   2.319
CCSD(T) 2.542   2.538   2.556 2.560 2.341   2.331
CCSD(T)=FULL 2.542   2.538   2.556 2.561 2.338   2.327
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
Please use the error report form to report problems.