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

Geometry Comparison

SOCl2 (thionyl chloride)


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

Experimental bond length is 1.443  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.479
PM6 1.430
composite G2 1.427
G3 1.427
G3B3 1.462
G4 1.439
CBS-Q 1.424

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
hartree fock HF 1.566 1.541 1.432 1.598 1.427 1.427 1.427 1.417 1.417 1.408 1.404 1.430 1.437 1.414 1.444 1.416 1.405
density functional LSDA 1.571 1.572 1.470 1.597 1.465 1.465 1.466 1.455 1.455 1.446     1.477 1.451 1.482    
SVWN   1.572     1.465   1.466                    
BLYP 1.593 1.597 1.492 1.623 1.485 1.485 1.487 1.476 1.476 1.465     1.497 1.471      
B1B95 1.560 1.560 1.459 1.587   1.454 1.455 1.445 1.445 1.437     1.465 1.440 1.468    
B3LYP 1.569 1.570 1.468 1.597 1.462 1.462 1.463 1.453 1.453 1.443   1.465 1.473 1.449 1.478 1.450 1.438
B3LYPultrafine                           1.449   1.444  
B3PW91 1.565 1.566 1.464 1.592 1.458 1.458 1.459 1.449 1.449 1.441     1.470 1.447      
mPW1PW91 1.560 1.560 1.460 1.587 1.454 1.454 1.455 1.445 1.445 1.437     1.465 1.443      
M06-2X         1.449                        
PBEPBE 1.585 1.589 1.486 1.614 1.478 1.478 1.479 1.470 1.470 1.460     1.490 1.466   1.467  
PBEPBEultrafine         1.478                        
PBE1PBE         1.454                        
HSEh1PBE         1.455                        
TPSSh         1.454   1.455             1.446      
Moller Plesset perturbation MP2 1.525 1.550 1.466 1.561 1.462 1.462 1.465 1.447 1.447 1.444   1.463 1.470 1.449 1.481   1.439
MP2=FULL 1.524 1.550 1.465 1.561 1.461 1.461 1.464 1.447 1.447 1.441     1.469 1.446 1.479   1.436
MP3             1.445                    
MP3=FULL         1.444   1.445                    
MP4         1.481                        
B2PLYP         1.466                 1.445      
B2PLYP=FULLultrafine         1.465                        
Configuration interaction CID 1.541 1.544 1.445 1.577 1.444     1.429                  
CISD 1.565 1.555 1.448 1.590 1.446     1.431                  
Quadratic configuration interaction QCISD dnf dnf 1.477 dnf 1.468 1.468 1.470 1.452 1.452 1.443     1.478 1.447      
QCISD(T)         1.471     1.452         1.481 1.454      
Coupled Cluster CCD 1.541 1.552 1.454 1.581 1.454 1.454 1.456 1.438 1.438 1.432     1.461 1.437      
CCSD(T)         1.469     1.453         1.478 1.451      

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 1.626 1.440 1.614 1.438 1.579 1.562
density functional B1B95 1.599 1.467        
B3LYP 1.610 1.474 1.605 1.473 1.589 1.576
Moller Plesset perturbation MP2 1.567 1.475 1.564 1.474 1.558 1.548
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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