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

Geometry Comparison

DCl (Hydrochloric acid-d)


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

Experimental bond length is 1.275  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.267
PM6 1.298
composite G3 1.266
G3B3 1.290
G4 1.284

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
hartree fock HF 1.313 1.294 1.267 1.295 1.266 1.266 1.266 1.272 1.270 1.265 1.264 1.272 1.277 1.267 1.265 1.277 1.267 1.266
density functional LSDA 1.345 1.327 1.297 1.330 1.297 1.294 1.295 1.301 1.295 1.291     1.303 1.292   1.303 1.292  
SVWN   1.327     1.297   1.295                      
BLYP 1.354 1.329 1.300 1.333 1.302 1.297 1.298 1.304 1.297 1.294     1.307 1.293   1.305    
B1B95 1.338 1.310 1.283 1.313 1.282 1.280 1.281 1.287 1.281 1.278     1.290 1.278   1.288    
B3LYP 1.342 1.317 1.289 1.321 1.290 1.286 1.287 1.292   1.284 1.280 1.289 1.297 1.283 1.282 1.295 1.284 1.282
B3LYPultrafine         1.290                       1.284  
B3PW91   1.313 1.286 1.316 1.286 1.282 1.283 1.289   1.280     1.293 1.282   1.292    
mPW1PW91   1.310 1.283 1.313 1.283 1.280 1.280 1.287 1.282 1.278     1.290 1.279   1.290    
M06-2X         1.283                          
PBEPBE 1.349 1.325 1.296 1.328 1.297 1.293 1.293 1.300 1.294 1.290 1.287   1.303 1.291   1.302 1.291  
PBEPBEultrafine         1.297                          
PBE1PBE         1.283                          
HSEh1PBE         1.284                          
TPSSh         1.286   1.284             1.283        
Moller Plesset perturbation MP2   1.314 1.279 1.317 1.280 1.269 1.270 1.284 1.273 1.274   1.276 1.285 1.273 1.272 1.288 1.275  
MP2=FULL   1.314     1.280 1.268 1.269 1.284         1.284   1.271 1.287    
MP3         1.283   1.270                      
MP3=FULL         1.284   1.270                      
MP4   1.321     1.285     1.290           1.277        
B2PLYP         1.284                 1.279        
Configuration interaction CID         1.282     1.286           1.272        
CISD   1.321     1.283                 1.273        
Quadratic configuration interaction QCISD   1.323 1.326   1.285 1.272 1.273 1.289         1.289 1.276        
QCISD(T)         1.287 1.273 1.274 1.292         1.290 1.277        
Coupled Cluster CCD   1.321     1.285 1.272 1.272 1.289         1.288 1.275        
CCSD         1.285 1.272 1.273 1.290         1.289 1.275        
CCSD(T)         1.287 1.273 1.274 1.292     1.277   1.290 1.277        

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 1.300 1.275 1.306 1.276 1.289 1.295
density functional B1B95 1.325 1.297 1.330 1.297 1.312 1.312
B3LYP 1.328 1.299 1.333 1.298 1.315 1.318
Moller Plesset perturbation MP2 1.321 1.290 1.328 1.289 1.307 1.314
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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