return to home page

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

Geometry Comparison

NS (Mononitrogen monosulfide)


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

Experimental bond length is 1.497  Å

Display Options
Switch to bar chart display
Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.453
PM6 1.480
composite G2 1.557
G3 1.557
G3B3 1.515
G4 1.513
CBS-Q 1.556

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   1.781 1.583 1.776 1.557 1.557 1.554 1.550 1.550 1.532 1.519 1.563 1.565 1.536 1.525 1.563 1.535 1.525 1.524
ROHF   1.574 1.494   1.480 1.480 1.478 1.476         1.487 1.470          
density functional LSDA 1.588 1.606 1.527 1.605 1.515 1.515 1.511 1.507 1.507 1.500     1.522 1.499   1.518      
SVWN   1.606     1.515   1.511                        
BLYP   1.631 1.551   1.537 1.537 1.533   1.531 1.522     1.544     1.539      
B1B95 1.575 1.597 1.519 1.596 1.503 1.506 1.503 1.501 1.501 1.494     1.513 1.492   1.508     1.486
B3LYP 1.584 1.607 1.527 1.607 1.515 1.515 1.511 1.509   1.501 1.490 1.513 1.522 1.501 1.494 1.518 1.499 1.493 1.493
B3LYPultrafine         1.515                       1.511    
B3PW91     1.523 1.601 1.510 1.510 1.507 1.505   1.497     1.517 1.497   1.514      
mPW1PW91 1.523 1.598   1.597 1.506 1.506 1.503 1.500 1.501 1.493     1.513 1.493   1.510      
M06-2X         1.499                            
PBEPBE   1.623     1.529 1.529 1.525 1.524 1.524 1.516 1.505   1.536 1.515     1.513    
PBEPBEultrafine         1.529                            
PBE1PBE         1.506                            
HSEh1PBE         1.507                            
TPSSh         1.525   1.523             1.515          
Moller Plesset perturbation MP2   1.628 1.456 1.630 1.524 1.436 1.432 1.429 1.429     1.436 1.449 1.513 1.412 1.447 1.421 1.411 1.415
MP2=FULL   1.627     1.523 1.435             1.537 1.510 1.410 1.445 1.416   1.412
MP3         1.462   1.511                        
MP3=FULL         1.510   1.507                        
MP4         1.462     1.453           1.449          
B2PLYP         1.505                 1.480          
Configuration interaction CID         1.475     1.466                      
CISD         1.491                            
Quadratic configuration interaction QCISD   1.644     1.520     1.512           1.504          
QCISD(T)               1.527                      
Coupled Cluster CCD         1.467     1.458                     1.442
CCSD         1.517     1.508                      
CCSD(T)         1.524 1.523   1.515     1.497     1.508         1.501
CCSD(T)=FULL         1.525               1.536 1.508   1.536 1.505   1.500

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 1.777 1.573 1.776 1.569   1.742
density functional B1B95 1.613 1.520        
B3LYP 1.621 1.527 1.615 1.525   1.594
Moller Plesset perturbation MP2 1.649 1.454 1.635 1.447   1.603
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
Please use the error report form to report problems.