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

Geometry Comparison

HCl (Hydrogen chloride)


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 G2 1.266
G3 1.266
G3B3 1.290
G4 1.284
CBS-Q 1.266

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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(D+d)Z cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ Sadlej_pVTZ
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 1.264 1.272 1.277 1.267 1.265 1.277 1.267 1.266 1.273 1.265 1.277 1.265 1.282
density functional LSDA 1.345 1.327 1.297 1.330 1.297 1.294 1.295 1.301 1.295 1.291 1.288 1.289 1.297 1.303 1.292 1.290 1.303 1.292 1.290 1.299 1.289 1.302 1.290  
SVWN 1.345 1.327 1.297 1.330 1.297 1.294 1.295 1.301 1.295 1.291 1.288 1.289 1.297 1.303 1.292 1.290 1.303 1.292 1.290 1.299 1.289 1.302 1.290  
BLYP 1.354 1.329 1.300 1.333 1.302 1.297 1.298 1.304 1.297 1.294 1.289 1.290 1.298 1.307 1.293 1.291 1.305 1.293 1.291 1.302 1.290 1.306 1.291  
B1B95 1.338 1.310 1.283 1.313 1.282 1.280 1.281 1.287 1.281 1.278 1.274 1.275 1.282 1.290 1.278 1.276 1.288 1.278 1.276 1.285 1.275 1.288 1.275  
B3LYP 1.342 1.317 1.289 1.321 1.290 1.286 1.287 1.292   1.284 1.280 1.280 1.289 1.297 1.283 1.282 1.295 1.284 1.282 1.292 1.281 1.296 1.281 1.298
B3LYPultrafine 1.342 1.316 1.289 1.320 1.290 1.286 1.287 1.292 1.287 1.284 1.280 1.280 1.289 1.297 1.284 1.282 1.295 1.284 1.282 1.292 1.281 1.296 1.281  
B3PW91   1.313 1.286 1.316 1.286 1.282 1.283 1.289   1.280 1.278 1.278 1.287 1.293 1.282 1.280 1.292 1.282 1.280 1.288 1.279 1.292 1.279  
mPW1PW91   1.310   1.313 1.283 1.280 1.280 1.287 1.282 1.278 1.276 1.276 1.284 1.290 1.279 1.278 1.290 1.280 1.278 1.286 1.277 1.290 1.277  
M06-2X 1.330 1.308 1.283 1.313 1.283 1.280 1.280 1.286 1.282 1.278 1.276 1.276 1.284 1.291 1.279 1.277 1.289 1.279 1.277 1.286 1.276 1.290 1.277  
PBEPBE   1.325     1.297 1.293 1.293 1.300 1.294 1.290 1.287 1.288 1.296 1.303 1.291 1.289   1.291 1.290 1.298 1.288 1.302 1.289 1.305
PBEPBEultrafine 1.349 1.325 1.296 1.328 1.297 1.293 1.294 1.300 1.294 1.290 1.288 1.288 1.296 1.303 1.291 1.290 1.302 1.291 1.290 1.298 1.288 1.302 1.289  
PBE1PBE 1.336 1.311 1.284 1.313 1.283 1.281 1.281 1.288 1.283 1.279 1.277 1.277 1.285 1.291 1.280 1.279 1.291 1.281 1.279 1.287 1.278 1.290 1.278  
HSEh1PBE 1.336 1.312 1.284 1.314 1.284 1.281 1.282 1.288 1.283 1.279 1.277 1.277 1.285 1.291 1.281 1.279 1.291 1.281 1.279 1.287 1.278 1.290 1.278  
TPSSh         1.286   1.284               1.283                  
Moller Plesset perturbation MP2   1.314 1.279 1.317 1.281 1.269 1.270 1.284 1.273 1.274 1.272 1.271 1.276 1.285 1.274 1.272 1.288 1.275 1.273 1.280 1.271 1.284 1.271 1.298
MP2=FULL 1.328 1.314 1.279 1.318 1.281 1.268 1.269 1.284   1.272 1.271 1.269 1.276 1.284 1.271 1.271 1.287 1.271 1.271 1.278 1.269 1.284 1.269  
MP3 1.336 1.318 1.282 1.321 1.283 1.270 1.271 1.286 1.274 1.275 1.273 1.272 1.277 1.287 1.274 1.273 1.289 1.275 1.274 1.282 1.271 1.286 1.271  
MP3=FULL         1.284   1.270                                  
MP4 1.340 1.321 1.284 1.324 1.285 1.272 1.273 1.290 1.276 1.277 1.276 1.275 1.279 1.289 1.277 1.276 1.291 1.278 1.277 1.284 1.274 1.288 1.274  
MP4=FULL 1.340 1.321 1.284 1.324 1.285 1.271 1.272 1.290 1.277 1.275 1.275 1.273 1.280 1.287 1.275 1.275 1.290 1.275 1.276 1.282 1.272 1.287 1.273  
B2PLYP         1.284                                      
Configuration interaction CID 1.341 1.319 1.281 1.323 1.282 1.270 1.271 1.286 1.274 1.274 1.271 1.270 1.276 1.286 1.272 1.271 1.287 1.273 1.272 1.281 1.270 1.285 1.270  
CISD 1.342 1.321 1.282 1.324 1.283   1.271 1.286 1.274 1.274 1.271 1.270 1.277 1.287 1.273 1.272 1.288 1.273 1.272 1.282 1.270 1.286 1.270  
Quadratic configuration interaction QCISD 1.342 1.323 1.284 1.326 1.285 1.272 1.273 1.289 1.276 1.277 1.275 1.273 1.279 1.289 1.276 1.275 1.291 1.277 1.275 1.284 1.273 1.288 1.273  
QCISD(T) 1.343 1.323 1.286 1.327 1.287 1.273 1.274 1.292 1.278 1.278 1.277 1.275 1.281 1.290 1.277 1.277 1.292 1.279 1.278   1.275 1.289 1.275  
QCISD(TQ)   1.324 1.286 1.327 1.287 1.274 1.274 1.292 1.278 1.279 1.277 1.276 1.281 1.290 1.277 1.277 1.293 1.279 1.278 1.285 1.275 1.289 1.275  
Coupled Cluster CCD 1.341 1.321 1.284 1.325 1.285 1.272 1.272 1.289 1.275 1.276 1.274 1.272 1.278 1.288 1.275 1.274 1.290 1.276 1.275 1.283 1.272 1.287 1.272  
CCSD 1.342 1.323 1.284 1.326 1.285 1.272 1.273 1.290 1.276 1.277 1.274 1.273 1.279 1.289 1.275 1.275 1.291 1.276 1.275 1.284 1.273 1.288 1.273  
CCSD=FULL 1.342 1.323 1.284 1.326 1.286 1.271 1.272 1.290 1.276 1.275 1.273 1.271 1.279 1.287 1.273 1.273 1.289 1.272 1.273 1.282 1.270 1.287 1.271  
CCSD(T) 1.343 1.324 1.286 1.326 1.287 1.273 1.274 1.292 1.278 1.278 1.277 1.275 1.281 1.290 1.277 1.277 1.293 1.279 1.278 1.285 1.275 1.289 1.275  
CCSD(T)=FULL 1.343 1.323 1.286 1.326 1.287 1.272 1.273 1.292 1.278 1.276 1.276 1.273 1.281 1.289 1.275 1.275 1.291 1.275 1.276 1.283 1.273 1.288 1.274  

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 LSDA 1.343 1.312 1.348 1.313 1.331 1.328
SVWN 1.343 1.312 1.348 1.313 1.331 1.328
BLYP 1.341 1.310 1.345 1.309 1.327 1.331
B1B95 1.325 1.297 1.329 1.295 1.311 1.310
B3LYP 1.328 1.299 1.333 1.298 1.315 1.318
B3LYPultrafine 1.328 1.299 1.333 1.299 1.315 1.318
B3PW91 1.324 1.296 1.330 1.296 1.312 1.315
mPW1PW91 1.321 1.293 1.327 1.294 1.309 1.312
M06-2X 1.321 1.294 1.326 1.294 1.308 1.312
PBEPBE 1.337 1.307 1.342 1.307 1.324 1.326
PBEPBEultrafine 1.337 1.307 1.342 1.307 1.324 1.326
PBE1PBE 1.322 1.294 1.328 1.295 1.310 1.313
HSEh1PBE 1.322 1.295 1.328 1.295 1.310 1.313
Moller Plesset perturbation MP2 1.321 1.290 1.328 1.289 1.307 1.314
MP2=FULL 1.321 1.289 1.328 1.289 1.307 1.315
MP3 1.326 1.293 1.333 1.293 1.312 1.318
MP4 1.329 1.296 1.336 1.296 1.315 1.322
MP4=FULL 1.329 1.296 1.336 1.296 1.315 1.323
Configuration interaction CID 1.329 1.293 1.335 1.292 1.314 1.320
CISD 1.330 1.293 1.336 1.292 1.315 1.322
Quadratic configuration interaction QCISD 1.331 1.296 1.338 1.296 1.316 1.324
QCISD(T) 1.332 1.297 1.339 1.297 1.317 1.324
QCISD(TQ) 1.332 1.298 1.339 1.298 1.317 1.324
Coupled Cluster CCD 1.330 1.295 1.337 1.295 1.315 1.322
CCSD 1.331 1.296 1.338 1.296 1.316 1.324
CCSD=FULL 1.331 1.296 1.338 1.296 1.316 1.324
CCSD(T) 1.332 1.297 1.339 1.297 1.317 1.324
CCSD(T)=FULL 1.332 1.297 1.339 1.297 1.317 1.325
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
Please use the error report form to report problems.