return to home page

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

Geometry Comparison

CS (carbon monosulfide)


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

Experimental bond length is 1.535  Å

Display Options
Switch to bar chart display
Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.447
PM6 1.523
composite G2 1.520
G3 1.520
G3B3 1.548
G4 1.537
CBS-Q 1.522

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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
hartree fock HF   1.564 1.523 1.569 1.559 1.520 1.518 1.516 1.516 1.516 1.510 1.517 1.526 1.516 1.512 1.527 1.515 1.512 1.512
density functional LSDA 1.571 1.596 1.555 1.600 1.549 1.549 1.545 1.540 1.540 1.542     1.553 1.537   1.550      
SVWN   1.596     1.549   1.545                        
BLYP   1.614 1.571 1.619 1.566 1.566 1.562 1.559 1.559 1.558     1.569 1.553   1.566      
B1B95 1.559 1.587 1.546 1.591 1.539 1.541 1.537 1.535 1.535 1.536     1.546 1.531   1.542      
B3LYP 1.565 1.593 1.552 1.598 1.548 1.548 1.544 1.541   1.541 1.532 1.540 1.552 1.537 1.534 1.550 1.536 1.533 1.533
B3LYPultrafine         1.548                       1.533    
B3PW91   1.592 1.550 1.595 1.545 1.545 1.542 1.539   1.539     1.550 1.536   1.548      
mPW1PW91 1.532 1.588 1.547 1.591 1.541 1.541 1.538 1.536 1.536 1.536     1.546 1.533   1.545      
M06-2X         1.536                            
PBEPBE   1.610     1.562 1.562 1.558 1.555 1.555 1.556 1.546   1.565 1.551     1.550   1.548
PBEPBEultrafine         1.562                            
PBE1PBE         1.542                            
HSEh1PBE         1.543                            
TPSSh         1.545   1.543             1.538          
Moller Plesset perturbation MP2   1.613 1.557 1.615 1.542 1.546 1.543 1.542 1.542 1.545   1.542 1.560 1.540 1.538 1.561 1.543 1.538 1.540
MP2=FULL   1.614 1.557 1.616 1.541 1.545 1.541 1.541         1.559 1.536 1.534 1.560     1.535
MP3         1.532   1.531                        
MP3=FULL         1.530   1.527                        
MP4   1.676 1.581 1.676 1.572 1.572 1.569 1.568         1.586 1.567          
B2PLYP         1.551                 1.539          
Configuration interaction CID   1.587 1.539 1.592 1.531 1.531 1.528 1.526         1.543 1.526          
CISD   1.596 1.544 1.602 1.536 1.536 1.533 1.532         1.548 1.530          
Quadratic configuration interaction QCISD   1.619 1.557 1.625 1.550 1.550 1.547 1.546 1.546       1.562 1.544         1.540
QCISD(T)   1.621 1.565 1.625 1.556 1.556 1.553 1.553         1.570 1.553          
Coupled Cluster CCD   1.593 1.544 1.598 1.536 1.536 1.533 1.532         1.549 1.533          
CCSD   1.602 1.551 1.607 1.543 1.543 1.539 1.538         1.556 1.538          
CCSD(T)   1.617 1.562 1.621 1.554 1.554 1.550 1.550 1.550   1.544   1.567 1.550         1.547

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 1.588 1.538 1.583 1.527   1.563
density functional B1B95 1.618 1.565        
B3LYP 1.624 1.569 1.617 1.559   1.594
Moller Plesset perturbation MP2 1.642 1.573 1.630 1.558   1.611
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
Please use the error report form to report problems.