return to home page

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

Geometry Comparison

F2SO (Thionyl Fluoride)


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

Experimental bond length is 1.413  Å

Display Options
Switch to bar chart display
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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z aug-cc-pV(T+d)Z
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
density functional LSDA 1.587 1.451 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
SVWN   1.552     1.449 1.449 1.449 1.439 1.439 1.432   1.461 1.436 1.464 1.436 1.424 1.425
BLYP 1.613 1.577 1.473 1.602 1.468 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 1.439 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 1.435 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 1.443 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           1.429        
Moller Plesset perturbation MP2 1.545 1.534 1.448 1.549 1.446 1.446 1.448 1.432 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
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
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  

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 1.573 1.420 1.563 1.420 1.555 1.537
density functional B3LYP 1.586 1.456 1.579 1.455 1.569 1.555
Moller Plesset perturbation MP2 1.550 1.457 1.546 1.456 1.541 1.531
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
Please use the error report form to report problems.