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

Geometry Comparison

BF (Boron monofluoride)


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

Experimental bond length is 1.267  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM6 1.286
composite G2 1.260
G3 1.260
G3B3 1.273
G4 1.261

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 1.243 1.303 1.303 1.318 1.260 1.260 1.262 1.252 1.252 1.249 1.244 1.244 1.252 1.272 1.248 1.245 1.276 1.248 1.245 1.271 1.247
density functional LSDA 1.271 1.305 1.305 1.318 1.269 1.269 1.273 1.262 1.262 1.257 1.254 1.254 1.264 1.278 1.259 1.255 1.282 1.260 1.256    
SVWN 1.271 1.305 1.305 1.318 1.269 1.269 1.273 1.262 1.262 1.257 1.254 1.254 1.264 1.278 1.259 1.255 1.282 1.260 1.256    
BLYP 1.286 1.319 1.319 1.335 1.285 1.285 1.291 1.279 1.279 1.273 1.272 1.272 1.281 1.294 1.276 1.273 1.299 1.278 1.274    
B1B95 1.269 1.310 1.310 1.325 1.272 1.273 1.277 1.267 1.267 1.262 1.258 1.258 1.267 1.283 1.263 1.259 1.286 1.263 1.260    
B3LYP 1.270 1.309 1.309 1.324 1.273 1.273 1.278 1.267   1.262 1.260 1.260 1.269 1.282 1.264 1.261 1.287 1.265 1.261 1.282  
B3LYPultrafine 1.270 1.309 1.309 1.324 1.273 1.273 1.278 1.267 1.267 1.262 1.260 1.260 1.269 1.282 1.264 1.261 1.287 1.264 1.261    
B3PW91   1.312 1.312 1.326 1.274 1.274 1.278 1.268   1.263 1.261 1.261 1.269 1.284 1.265 1.262 1.289 1.265 1.262    
mPW1PW91   1.310 1.310 1.324 1.272 1.272 1.275 1.266 1.266 1.261 1.258 1.258 1.267 1.282 1.262 1.259 1.287 1.263 1.259    
M06-2X 1.263 1.306 1.306 1.322 1.271 1.271 1.274 1.265 1.265 1.261 1.258 1.258 1.265 1.280 1.262 1.259 1.285 1.262 1.259    
PBEPBE   1.320     1.284 1.284 1.289 1.279 1.279 1.273 1.271 1.271 1.280 1.295 1.275 1.272   1.276 1.273    
PBEPBEultrafine 1.284 1.320 1.320 1.336 1.284 1.284 1.289 1.279 1.279 1.273 1.271 1.271 1.280 1.295 1.275 1.272 1.300 1.276 1.273    
PBE1PBE 1.267 1.310 1.310 1.324 1.272 1.272 1.275 1.266 1.266 1.261 1.258 1.258 1.267 1.282 1.262 1.259 1.287 1.263 1.259    
HSEh1PBE 1.267 1.310 1.310 1.324 1.272 1.272 1.276 1.266 1.266 1.261 1.258 1.258 1.267 1.282 1.262 1.259 1.287 1.263 1.260    
TPSSh         1.273   1.276               1.267            
Moller Plesset perturbation MP2   1.313 1.313 1.339 1.275 1.281 1.287 1.269 1.269 1.265 1.263 1.263 1.272 1.290 1.266 1.264 1.304 1.271 1.266 1.289 1.267
MP2=FULL 1.251 1.313 1.313 1.339 1.273 1.279 1.284 1.268   1.260 1.260 1.260 1.271 1.289 1.262 1.261 1.302 1.264 1.261 1.288 1.265
MP3 1.250 1.310 1.310 1.335 1.276 1.276 1.272 1.263 1.263 1.260 1.256 1.256 1.265 1.284 1.261 1.257 1.297 1.263 1.258    
MP3=FULL         1.270   1.272                            
MP4 1.267 1.322 1.322 1.349 1.287 1.287 1.294 1.275 1.275 1.271 1.269 1.269 1.278 1.297 1.274 1.270 1.313 1.278 1.271    
MP4=FULL 1.267 1.322 1.322 1.349 1.285 1.285 1.291 1.274 1.274 1.266 1.265 1.265 1.276 1.296 1.268 1.266 1.311 1.269 1.266    
B2PLYP 1.263 1.311 1.311 1.329 1.275 1.275 1.280 1.267 1.267 1.263 1.261 1.261 1.270 1.285 1.264 1.262 1.293 1.267 1.263    
B2PLYP=FULL 1.263 1.311 1.311 1.329 1.275 1.275 1.280 1.267 1.267 1.261 1.260 1.260 1.269 1.285 1.264 1.261 1.292 1.265 1.261    
Configuration interaction CID 1.254 1.311 1.311 1.336 1.276 1.276 1.280 1.263 1.263 1.259 1.254 1.254 1.265 1.284 1.260 1.255 1.296 1.262 1.256    
CISD 1.258 1.314 1.314 1.339 1.278 1.278 1.282 1.265 1.265 1.260 1.256 1.256 1.267 1.287 1.261 1.257 1.298 1.263 1.258    
Quadratic configuration interaction QCISD 1.261 1.319 1.319 1.347 1.285 1.285 1.291 1.272 1.272 1.268 1.265 1.265 1.274 1.295 1.270 1.265 1.309 1.272 1.266    
QCISD(T) 1.266 1.321 1.321 1.347 1.286 1.286 1.292 1.274 1.274 1.270 1.267 1.267 1.276 1.296 1.272 1.268 1.311 1.275 1.269    
QCISD(TQ) 1.259 1.318 1.318 1.345 1.284 1.284 1.289 1.272 1.272 1.268 1.265 1.265 1.274 1.294 1.270 1.266 1.308 1.273      
Coupled Cluster CCD 1.255 1.314 1.314 1.341 1.281 1.281 1.286 1.268 1.268 1.265 1.261 1.261 1.270 1.290 1.266 1.262 1.303 1.269 1.263 1.289 1.265
CCSD 1.258 1.317 1.317 1.344 1.283 1.283 1.288 1.271 1.271 1.266 1.263 1.263 1.273 1.293 1.268 1.264 1.306 1.271 1.265    
CCSD=FULL 1.258 1.317 1.317 1.344 1.281 1.281 1.286 1.269 1.269 1.261 1.259 1.259 1.271 1.292 1.263 1.260 1.304 1.263 1.260    
CCSD(T) 1.264 1.320 1.320 1.346 1.285 1.285 1.291 1.273 1.273 1.269 1.267 1.266 1.276 1.295 1.272 1.267 1.310 1.275 1.269 1.294 1.270
CCSD(T)=FULL 1.263 1.320 1.320 1.346 1.283 1.283 1.288 1.272 1.272 1.264 1.263 1.263 1.274 1.295 1.266 1.263 1.308 1.267 1.264 1.293 1.268

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 1.317 1.268 1.313 1.263 1.336 1.336
density functional LSDA 1.347 1.299 1.341 1.293 1.341 1.340
SVWN 1.347 1.299 1.341 1.293 1.341 1.340
BLYP 1.348 1.301 1.342 1.295 1.359 1.359
B1B95 1.331 1.285 1.323 1.277 1.344 1.344
B3LYP 1.336 1.290 1.331 1.284 1.346 1.346
B3LYPultrafine 1.336 1.290 1.331 1.284 1.346 1.346
B3PW91 1.336 1.288 1.330 1.283 1.347 1.347
mPW1PW91 1.332 1.285 1.327 1.280 1.344 1.344
M06-2X 1.326 1.282 1.320 1.275 1.345 1.346
PBEPBE 1.348 1.299 1.342 1.293 1.358 1.358
PBEPBEultrafine 1.348 1.300 1.342 1.293 1.358 1.358
PBE1PBE 1.333 1.286 1.328 1.280 1.345 1.345
HSEh1PBE 1.334 1.286 1.328 1.281 1.345 1.345
Moller Plesset perturbation MP2 1.354 1.291 1.347 1.285 1.367 1.367
MP2=FULL 1.354 1.291 1.347 1.285 1.367 1.367
MP3 1.349 1.285 1.342 1.280 1.363 1.362
MP4 1.367 1.298 1.361 1.293 1.380 1.380
MP4=FULL 1.367 1.298 1.361 1.293 1.380 1.379
B2PLYP 1.342 1.289 1.336 1.284 1.354 1.354
B2PLYP=FULL 1.342 1.289 1.336 1.284 1.354 1.354
Configuration interaction CID 1.349 1.285 1.343 1.279 1.363 1.363
CISD 1.352 1.286 1.346 1.281 1.366 1.366
Quadratic configuration interaction QCISD 1.363 1.295 1.357 1.290 1.377 1.377
QCISD(T) 1.363 1.295 1.358 1.291 1.377 1.377
QCISD(TQ) 1.359 1.293 1.353 1.288 1.373 1.373
Coupled Cluster CCD 1.356 1.290 1.351 1.285 1.371 1.370
CCSD 1.359 1.292 1.354 1.287 1.374 1.373
CCSD=FULL 1.359 1.292 1.354 1.287 1.373 1.373
CCSD(T) 1.362 1.295 1.356 1.290 1.376 1.376
CCSD(T)=FULL 1.362 1.295 1.356 1.290 1.376 1.375
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
Please use the error report form to report problems.