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

Geometry Comparison

BF3 (Borane, trifluoro-)


distance is atom 1 (B) to atom 2 (F)

Experimental bond length is 1.307  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM6 1.310
composite G2 1.301
G3 1.301
G3B3 1.318
G4 1.308
CBS-Q 1.301

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-pCVDZ cc-pCVTZ
hartree fock HF 1.309 1.328 1.328 1.337 1.302 1.301 1.302 1.297 1.297 1.292 1.292 1.292 1.296 1.308 1.295 1.293 1.310 1.295 1.293 1.308 1.294
density functional LSDA 1.330 1.333 1.333 1.341 1.311 1.311 1.315 1.309 1.309 1.302 1.305 1.305 1.310 1.316 1.308 1.307 1.320 1.309 1.307 1.316 1.308
SVWN 1.330 1.333 1.333 1.341 1.311 1.311 1.315 1.309 1.309 1.302 1.305 1.305 1.310 1.316 1.308 1.307 1.320 1.309 1.307 1.316 1.308
BLYP 1.349 1.351 1.351 1.361 1.330 1.330 1.335 1.329 1.329 1.321 1.325 1.325 1.330 1.335 1.328 1.327 1.340 1.329 1.327 1.335 1.327
B1B95 1.331 1.336 1.336 1.346 1.313 1.315 1.318 1.313 1.313 1.306 1.306 1.306 1.311 1.320 1.309 1.308 1.322 1.310 1.308 1.319 1.308
B3LYP 1.334 1.340 1.340 1.349 1.318 1.318 1.321 1.316   1.309 1.312 1.312 1.317 1.323 1.315 1.313 1.327 1.316 1.314 1.323 1.314
B3LYPultrafine 1.334 1.340 1.340 1.349 1.318 1.318 1.321 1.316 1.316 1.309 1.312 1.312 1.317 1.323 1.315 1.313 1.327 1.314 1.314 1.323 1.314
B3PW91   1.340 1.340 1.348 1.317 1.317 1.319 1.315   1.308 1.310 1.310 1.315 1.322 1.313 1.311 1.326 1.314 1.312 1.322 1.312
mPW1PW91   1.337   1.346 1.314 1.314 1.317 1.312 1.312 1.306 1.307 1.307 1.312 1.319 1.310 1.309 1.323 1.311 1.309 1.320 1.309
M06-2X 1.325 1.334 1.334 1.344 1.314 1.314 1.316 1.312 1.312 1.306 1.307 1.307 1.310 1.319 1.309 1.308 1.323 1.310 1.308    
PBEPBE   1.349 1.349   1.327 1.327 1.331 1.326 1.326 1.318 1.322 1.322 1.327 1.333 1.324 1.323   1.326 1.324 1.333 1.324
PBEPBEultrafine 1.345 1.349 1.349 1.359 1.326 1.327 1.331 1.326 1.326 1.318 1.322 1.322 1.327 1.333 1.324 1.323 1.337 1.325 1.324 1.333 1.324
PBE1PBE 1.329 1.338 1.338 1.346 1.314 1.314 1.317 1.312 1.312 1.306 1.307 1.307 1.312 1.320 1.310 1.309 1.324 1.311 1.309 1.320 1.310
HSEh1PBE 1.330 1.338 1.338 1.346 1.314 1.314 1.317 1.312 1.312 1.306 1.308 1.308 1.313 1.320 1.311 1.309 1.324 1.312 1.310 1.320 1.310
TPSSh         1.323   1.326               1.319            
Moller Plesset perturbation MP2   1.345 1.345 1.363 1.324 1.324 1.327 1.316 1.316   1.311 1.311 1.317 1.328 1.315 1.312 1.338 1.317 1.313 1.328 1.314
MP2=FULL 1.320 1.345 1.345 1.363 1.321 1.322 1.326 1.315   1.302 1.309 1.309 1.316 1.328 1.311 1.309 1.336 1.312 1.310 1.327 1.312
MP3 1.322 1.341 1.341 1.357 1.317 1.317 1.320 1.309 1.309 1.302 1.303 1.303 1.309 1.322 1.307 1.304 1.330 1.309   1.321 1.306
MP3=FULL         1.317   1.319                            
MP4 1.329 1.348 1.348 1.367 1.325 1.325 1.329 1.318 1.318 1.310 1.312 1.312 1.319 1.330 1.316 1.314 1.341 1.319 1.314 1.330 1.315
MP4=FULL 1.329 1.348 1.348 1.367 1.323 1.323 1.328 1.317 1.317 1.303 1.310 1.310 1.318 1.330 1.312 1.310 1.339 1.314 1.311 1.329 1.313
B2PLYP         1.318                                
B2PLYP=FULLultrafine         1.318                                
Configuration interaction CID 1.322 1.338 1.338 1.353 1.313 1.313 1.315 1.305 1.305 1.298 1.297 1.297 1.305 1.317 1.301 1.298 1.324 1.303   1.317 1.301
CISD 1.325 1.340 1.340 1.354 1.314 1.314 1.316 1.306 1.306 1.298 1.298 1.298 1.306 1.318 1.302 1.299 1.324 1.303   1.318 1.301
Quadratic configuration interaction QCISD 1.327 1.345 1.345 1.363 1.322     1.314 1.314 1.306 1.307 1.307 1.314 1.327 1.311 1.308 1.335 1.313   1.326 1.310
QCISD(T) 1.329 1.347 1.347 1.365 1.323 1.323 1.327 1.316 1.316 1.308 1.310 1.310 1.316 1.328 1.313 1.311 1.338 1.316 1.312 1.328 1.313
QCISD(TQ) 1.328 1.346 1.346 1.363 1.322 1.322 1.325 1.315 1.315 1.307 1.308 1.308 1.315 1.327 1.312   1.336 1.315   1.327 1.312
Coupled Cluster CCD 1.324 1.342 1.342 1.359 1.319 1.319 1.322 1.311 1.311 1.304 1.304 1.304 1.311 1.324 1.308 1.306 1.332 1.310   1.323 1.308
CCSD 1.326 1.344 1.344 1.361 1.320 1.320 1.324 1.313 1.313 1.305 1.306 1.306 1.313 1.325 1.310 1.307 1.334 1.312   1.325 1.309
CCSD=FULL 1.325 1.344 1.344 1.361 1.319 1.319 1.322 1.312 1.312 1.298 1.304 1.304 1.312 1.325 1.306 1.304 1.332 1.307   1.324 1.307
CCSD(T) 1.328 1.346 1.346 1.364 1.322 1.322 1.326 1.315 1.315 1.308 1.309 1.309 1.316 1.328 1.313 1.310 1.337 1.315 1.311 1.327 1.312
CCSD(T)=FULL 1.328 1.346 1.346 1.364 1.320 1.321 1.324 1.315 1.315 1.300 1.307 1.307 1.315 1.327 1.309 1.307 1.336 1.310 1.308 1.326 1.310

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 1.328 1.303 1.326 1.302 1.336 1.336
density functional LSDA 1.351 1.327 1.350 1.326 1.344 1.344
SVWN 1.351 1.327 1.350 1.326 1.344 1.344
BLYP 1.360 1.335 1.359 1.334 1.365 1.365
B1B95 1.343 1.319 1.340 1.317 1.347 1.347
B3LYP 1.348 1.324 1.347 1.323 1.352 1.352
B3LYPultrafine 1.348 1.324 1.347 1.323 1.352 1.352
B3PW91 1.346 1.321 1.344 1.320 1.351 1.351
mPW1PW91 1.343 1.318 1.341 1.317 1.348 1.348
M06-2X 1.337 1.314 1.336 1.313 1.347 1.346
PBEPBE 1.357 1.332 1.356 1.331 1.363 1.363
PBEPBEultrafine 1.357 1.332 1.356 1.331 1.363 1.363
PBE1PBE 1.343 1.319 1.342 1.318 1.349 1.348
HSEh1PBE 1.344 1.319 1.342 1.318 1.349 1.349
Moller Plesset perturbation MP2 1.362 1.325 1.359 1.323 1.369 1.369
MP2=FULL 1.362 1.325 1.359 1.323 1.369 1.369
MP3 1.356 1.318 1.351 1.316 1.362 1.362
MP4 1.366 1.326 1.363 1.325 1.373 1.373
MP4=FULL 1.366 1.326 1.363 1.325 1.373 1.373
Configuration interaction CID 1.351 1.313 1.347 1.311 1.357 1.357
CISD 1.352 1.314 1.348 1.312 1.359 1.358
Quadratic configuration interaction QCISD 1.362 1.323 1.359 1.321 1.369 1.369
QCISD(T) 1.363 1.324 1.360 1.322 1.370 1.370
QCISD(TQ) 1.361 1.322 1.358 1.321 1.368 1.368
Coupled Cluster CCD 1.358 1.320 1.354 1.318 1.365 1.364
CCSD 1.360 1.321 1.356 1.319 1.367 1.367
CCSD=FULL 1.360 1.321 1.356 1.319 1.367 1.366
CCSD(T) 1.362 1.323 1.359 1.322 1.369 1.369
CCSD(T)=FULL 1.362 1.323 1.359 1.322 1.369 1.369
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
Please use the error report form to report problems.