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

Geometry Comparison

DS (Mercapto-d)


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

Experimental bond length is 1.341  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.297
PM6 1.341
composite G3 1.330
G3B3 1.355
G4 1.351
molecular mechanics DREIDING 1.360

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 1.338 1.358 1.330 1.361 1.330 1.331 1.331 1.335 1.335 1.331 1.330 1.338 1.343 1.333 1.331 1.343 1.333 1.331 1.330
ROHF   1.330 1.330   1.330 1.331 1.331 1.336         1.344 1.334         1.330
density functional LSDA 1.371 1.394 1.363 1.398 1.366 1.363 1.364 1.367 1.363 1.360     1.372 1.359   1.371 1.359    
SVWN   1.394         1.364                        
BLYP 1.382 1.395 1.366 1.401 1.369 1.366 1.366 1.369 1.364 1.361     1.375 1.360   1.372      
B1B95 1.363 1.376 1.347 1.381 1.347 1.347 1.347 1.352 1.348 1.345     1.358 1.344   1.355      
B3LYP 1.368 1.382 1.353 1.387 1.355 1.353 1.354 1.357   1.351 1.346 1.356 1.364 1.350 1.348 1.362 1.349 1.347 1.347
B3LYPultrafine         1.355                       1.349    
B3PW91 1.366 1.380 1.351 1.384 1.352 1.351 1.351 1.355   1.348     1.361 1.349   1.360      
mPW1PW91 1.362 1.376 1.348 1.380 1.349 1.348 1.348 1.353 1.349 1.346     1.358 1.347   1.358      
M06-2X         1.346                            
PBEPBE 1.377 1.392 1.362 1.397 1.365 1.362 1.363 1.367 1.363 1.359 1.356   1.372 1.359   1.371 1.359    
PBEPBEultrafine         1.365                            
PBE1PBE         1.350                            
HSEh1PBE         1.350                            
TPSSh         1.352   1.350             1.349          
Moller Plesset perturbation MP2 1.354 1.377 1.342 1.382 1.346 1.335 1.335 1.347 1.338 1.339   1.342 1.352 1.340 1.336 1.354 1.339   1.336
MP2=FULL   1.377     1.346 1.334 1.334 1.347         1.350 1.336 1.335 1.352     1.333
MP3         1.349   1.338                        
MP3=FULL         1.351   1.337                        
MP4   1.386     1.353     1.356           1.344          
B2PLYP         1.349                 1.345          
Configuration interaction CID         1.350     1.352           1.341          
CISD   1.389     1.351                 1.341          
Quadratic configuration interaction QCISD   1.390 1.396   1.353 1.340 1.340 1.356         1.358 1.344         1.341
QCISD(T)         1.355 1.341 1.342 1.358         1.359 1.346          
Coupled Cluster CCD   1.388     1.353 1.340 1.340 1.355         1.356 1.343         1.340
CCSD         1.353 1.341 1.341 1.356         1.357 1.344          
CCSD(T)         1.355 1.341 1.342 1.358     1.344   1.359 1.346         1.343
CCSD(T)=FULL                                     1.339

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 1.371 1.342 1.375 1.342 1.364 1.359
density functional B1B95 1.398 1.366 1.400 1.365 1.389 1.376
B3LYP 1.399 1.367 1.401 1.365 1.390 1.382
Moller Plesset perturbation MP2 1.392 1.356 1.395 1.355 1.381 1.376
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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