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Geometry Comparison

F2SO (Thionyl Fluoride)


distance is atom 1 (S) to atom 2 (O)

Experimental bond length is 1.413  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical AM1 1.433
PM3 1.468
PM6 1.433
composite G2 1.409
G3 1.409
G3B3 1.435
G4 1.424
CBS-Q 1.407

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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z aug-cc-pV(T+d)Z daug-cc-pVTZ
hartree fock HF 1.659 1.529 1.414 1.564 1.409 1.409 1.409 1.400 1.400 1.395   1.413 1.420 1.400 1.426 1.401 1.391 1.392 1.401
density functional LSDA 1.587   1.451 1.575 1.449 1.449 1.449 1.439 1.439 1.432   1.450 1.461 1.436 1.464 1.436 1.424 1.425  
BLYP 1.613 1.577 1.473 1.602 1.447 1.468 1.468 1.459 1.459 1.450   1.470 1.481 1.454     1.442 1.443  
B1B95 1.580   1.439 1.564 1.436 1.436 1.435 1.426 1.426 1.421   1.438 1.447 1.425 1.451 1.425 1.415 1.416  
B3LYP 1.592 1.553 1.450 1.576 1.446 1.446 1.446 1.437 1.437 1.430   1.448 1.458 1.434 1.461 1.434 1.423 1.424  
B3LYPultrafine         1.446               1.458 1.434 1.461 1.434 1.423 1.424  
B3PW91 1.586 1.549 1.447 1.571 1.443 1.443 1.442 1.434 1.434 1.428   1.445 1.454 1.431     1.421 1.422  
mPW1PW91 1.582 1.544 1.443 1.567 1.439 1.439 1.438 1.429 1.429 1.424   1.441 1.450 1.427 1.454 1.428 1.417 1.418  
M06-2X 1.581 1.539 1.438 1.562 1.434 1.434 1.433 1.425 1.425 1.420 1.414 1.435 1.444 1.424 1.449 1.425 1.415 1.416  
PBEPBE 1.603 1.570 1.467 1.594 1.462 1.462 1.462 1.453 1.453 1.446   1.464 1.475 1.449 1.477 1.450 1.439 1.439  
PBEPBEultrafine         1.462               1.474 1.449 1.477 1.450 1.439 1.439  
PBE1PBE 1.581   1.443 1.567 1.439 1.439 1.439 1.430 1.430 1.424   1.441 1.450 1.428 1.454 1.429 1.418 1.419  
HSEh1PBE 1.582 1.545 1.443 1.568 1.439 1.439 1.439 1.430 1.430 1.424   1.442 1.451 1.428 1.455 1.429 1.418 1.419  
TPSSh         1.437   1.437     1.426       1.429          
wB97X-D     1.430   1.429   1.429   1.423     1.431 1.429 1.421   1.421      
B97D3   1.502     1.441   1.441   1.435   1.425 1.459   1.433   1.444     1.444
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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z aug-cc-pV(T+d)Z daug-cc-pVTZ
Moller Plesset perturbation MP2 1.545 1.534 1.448 1.549 1.436 1.446 1.448 1.427 1.432 1.430   1.447 1.455 1.433 1.465 1.436 1.424 1.427  
MP2=FULL 1.545 1.533 1.447 1.549 1.445 1.445 1.447 1.432 1.432 1.428   1.446 1.454 1.430 1.463 1.432 1.421 1.423  
MP3         1.433   1.428                   1.410 1.412  
MP3=FULL         1.427   1.428                        
MP4   1.553     1.455       1.443     1.459 1.467 1.442 1.478 1.445 1.432 1.436  
MP4=FULL   1.553     1.454       1.442       1.466 1.438 1.476 1.441 1.429 1.431  
B2PLYP=FULLultrafine         1.447               1.458 1.434   1.435      
Configuration interaction CID   1.534 1.429 1.559 1.426     1.412                 1.401 1.403  
CISD   1.538 1.432 1.566 1.427     1.413                 1.402 1.403  
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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z aug-cc-pV(T+d)Z daug-cc-pVTZ
Quadratic configuration interaction QCISD   1.569 1.448 1.615 1.444 1.444 1.445 1.430 1.430 1.425   1.445 1.455 1.428 1.464 1.431 1.419 1.421  
QCISD(T)         1.449             1.451 1.460 1.435 1.471 1.437 1.425 1.428  
Coupled Cluster CCD   1.540 1.437 1.565 1.436 1.436 1.437 1.422 1.422 1.418   1.436 1.445 1.421 1.454 1.423 1.412 1.415  
CCSD         1.441             1.441 1.451 1.425 1.460 1.428 1.416 1.418  
CCSD=FULL         1.440             1.441 1.450 1.422 1.458 1.424 1.412 1.414  
CCSD(T)         1.448             1.449 1.458 1.433 1.469 1.436 1.424 1.427  
CCSD(T)=FULL         1.447             1.449 1.458 1.430 1.467 1.432 1.420 dnf  
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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z aug-cc-pV(T+d)Z 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 1.573 1.420 1.563 1.420 1.555 1.537     1.394
density functional B3LYP 1.586 1.456 1.579 1.455 1.569 1.555     1.420
PBEPBE                 1.430
Moller Plesset perturbation MP2 1.550 1.457 1.546 1.456 1.541 1.531     1.421
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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