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Geometry Comparison

CF (Fluoromethylidyne)


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

Experimental bond length is 1.276  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical AM1 1.259
PM3 1.259
PM6 1.256
composite G2 1.267
G3 1.267
G3B3 1.287
G3MP2 1.267
G4 1.271
CBS-Q 1.263

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-pCVDZ cc-pCVTZ aug-cc-pCVTZ Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 1.293 1.312 1.312 1.330 1.267 1.267 1.268 1.257 1.257 1.254 1.250 1.256 1.266 1.254 1.252 1.270 1.254 1.252 1.266 1.253 1.254 1.262 1.269 1.254
ROHF   1.312 1.312 1.331 1.267 1.267 1.268 1.257 1.257   1.250 1.256 1.266 1.254 1.251 1.270 1.254 1.251   1.253 1.253 1.261 1.269 1.253
density functional LSDA 1.323 1.321 1.321 1.336 1.277 1.277 1.279 1.268 1.268 1.264     1.277 1.265   1.279       1.265 1.265 1.272    
BLYP 1.347 1.347 1.347 1.366 1.305 1.305 1.309 1.297 1.297 1.290 1.291 1.297 1.305 1.294   1.309 1.295     1.293 1.294 1.302 1.308 1.294
B1B95 1.320 1.325 1.325 1.341 1.279 1.281 1.283 1.273 1.273 1.267 1.265 1.270 1.281 1.268   1.282 1.268     1.268 1.268 1.275 1.281 1.268
B3LYP 1.326 1.328 1.328 1.346 1.287 1.287 1.290 1.279 1.279 1.273 1.272 1.278 1.287 1.276 1.274 1.290 1.276 1.274 1.287 1.275 1.276 1.283 1.289 1.276
B3LYPultrafine   1.329     1.287 1.287 1.290 1.279   1.273 1.272 1.278 1.287 1.276   1.290 1.273     1.275 1.276 1.283 1.289 1.276
B3PW91 1.323 1.327 1.327 1.344 1.283 1.283 1.286 1.275 1.275 1.271 1.269 1.274 1.283 1.272   1.287 1.271     1.272 1.272 1.279 1.286 1.273
mPW1PW91 1.318 1.323 1.324 1.340 1.280 1.280 1.282 1.272 1.272 1.267 1.265 1.271 1.280 1.269   1.283 1.269     1.268 1.269 1.276 1.283 1.269
M06-2X 1.309 1.322 1.322 1.335 1.276 1.276 1.278 1.268 1.268 1.264 1.263 1.267 1.275 1.268   1.278 1.268     1.268 1.268 1.274 1.278 1.268
PBEPBE 1.340 1.342 1.342 1.359 1.298 1.298 1.301 1.290 1.290 1.284 1.283 1.289 1.298 1.287   1.302 1.287     1.286 1.287 1.294 1.301 1.287
PBEPBEultrafine   1.342     1.298 1.298 1.301 1.290   1.284 1.283 1.290 1.298 1.287   1.302 1.287     1.286 1.287 1.294 1.301 1.287
PBE1PBE 1.317 1.323 1.323 1.340 1.280 1.280 1.282 1.271 1.271 1.267 1.265 1.271 1.280 1.269   1.283 1.269     1.268 1.268 1.276 1.282 1.269
HSEh1PBE 1.318 1.324 1.324 1.341 1.280 1.280 1.283 1.273 1.273 1.268 1.266 1.272 1.280 1.269   1.284 1.270     1.269 1.269 1.277 1.283 1.269
TPSSh 1.329 1.339 1.339 1.354 1.284 1.293 1.285 1.286 1.286 1.276 1.279 1.285 1.294 1.277 1.281 1.298 1.283 1.281   1.282 1.283 1.290 1.297 1.283
wB97X-D 1.319 1.325 1.307 1.341 1.277 1.281 1.278 1.273 1.271 1.268 1.266 1.270 1.278 1.269 1.267 1.285 1.269 1.267   1.268 1.269 1.276 1.284 1.269
B97D3 1.343 1.346 1.346 1.362 1.299 1.299 1.302 1.291 1.291 1.285 1.284 1.290 1.299 1.287 1.286 1.303 1.288 1.286   1.287 1.287 1.295 1.302 1.288
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-pCVDZ cc-pCVTZ aug-cc-pCVTZ Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 1.303 1.331 1.331 1.360 1.283 1.290 1.297 1.271 1.274 1.269 1.269 1.277 1.285 1.273 1.270 1.300 1.273 1.271 1.285 1.272 1.275 1.289 1.299 1.275
MP2=FULL 1.303 1.330 1.331 1.360 1.289 1.289 1.295 1.273 1.273 1.267 1.266 1.276 1.285 1.269 1.266 1.299 1.268 1.267 1.284 1.270 1.273 1.288 1.297 1.267
ROMP2 1.303 1.330 1.330 1.359 1.290 1.290 1.296 1.273 1.273 1.269 1.268 1.276 1.285 1.273   1.300       1.271 1.275 1.289 1.298 1.275
MP3         1.284   1.279       1.260 1.268 1.278 1.264           1.263 1.265 1.280    
MP3=FULL   1.325 1.325 1.352 1.278 1.283 1.280 1.265 1.265 1.260 1.257 1.267 1.278 1.260   1.290 1.259     1.261 1.263 1.279    
MP4   1.344     1.300     1.283 1.283   1.278 1.286 1.295 1.281   1.312 1.285     1.280 1.285 1.301    
MP4=FULL   1.344     1.298       1.282   1.275   1.294 1.277   1.311 1.277     1.278 1.282 1.299    
B2PLYP 1.318 1.331 1.331 1.353 1.288 1.288 1.293 1.278 1.278 1.273 1.272 1.279 1.287 1.276   1.295 1.277     1.275 1.276 1.286 1.294 1.277
B2PLYP=FULL 1.318 1.331 1.331 1.353 1.288 1.288 1.292 1.277 1.277 1.272 1.271 1.278 1.287 1.274   1.294 1.275     1.274 1.276 1.286 1.293 1.274
B2PLYP=FULLultrafine 1.318 1.331 1.331 1.353 1.288 1.288 1.292 1.277 1.277 1.272 1.271 1.278 1.287 1.274   1.294 1.275     1.274 1.276 1.286 1.293 1.274
Configuration interaction CID   1.326 1.326 1.354 1.284     1.267     1.259   1.279 1.263           1.262 1.264 1.280 1.289 1.265
CISD   1.331 1.331 1.358 1.287     1.270     1.261   1.282 1.266           1.265 1.267 1.283 1.292 1.267
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-pCVDZ cc-pCVTZ aug-cc-pCVTZ Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   1.339 1.340 1.370 1.287 1.297 1.302 1.279 1.279 1.274 1.271 1.281 1.292 1.276   1.305 1.278     1.274 1.277 1.295 1.304 1.278
QCISD(T)         1.298     1.282     1.276 1.284 1.294 1.280   1.309 1.283     1.278 1.282 1.297 1.308 1.282
QCISD(T)=FULL         1.296   1.302       1.272   1.293 1.275 1.272 1.308 1.274 1.273   1.276 1.280 1.296 1.306 1.273
QCISD(TQ)         1.295   1.299       1.272   1.291 1.276 1.273 1.305 1.279 1.274            
QCISD(TQ)=FULL         1.293   1.297       1.269   1.290 1.272 1.269 1.303 1.271 1.270            
Coupled Cluster CCD   1.329 1.329 1.358 1.282 1.289 1.293 1.271 1.271 1.267 1.265 1.273 1.283 1.269   1.296 1.271   1.283 1.268 1.270 1.286 1.295 1.270
CCSD         1.285 1.293 1.297 1.275 1.276 1.271 1.268 1.277 1.288 1.272 1.269 1.301 1.274 1.270   1.271 1.274 1.290 1.299 1.274
CCSD=FULL         1.291         1.267 1.265 1.276 1.287 1.268 1.265 1.299 1.267 1.265   1.269 1.272 1.288 1.298 1.265
CCSD(T)   1.340     1.297 1.297 1.302 1.280 1.280 1.276 1.274 1.282 1.292 1.278 1.275 1.307 1.281 1.276 1.292 1.277 1.280 1.296 1.306 1.281
CCSD(T)=FULL         1.295           1.271 1.281 1.292 1.273 1.271 1.306 1.273 1.271 1.291 1.275 1.278 1.294 1.304 1.271
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-pCVDZ cc-pCVTZ aug-cc-pCVTZ Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ

Calculated bond length in Å
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 1.339 1.276 1.338 1.275 1.338 1.338     1.258
ROHF                 1.253
density functional BLYP                 1.294
B1B95 1.355 1.293             1.268
B3LYP 1.367 1.303 1.366 1.302 1.359 1.360     1.272
B3LYPultrafine                 1.275
B3PW91                 1.272
mPW1PW91                 1.269
M06-2X                 1.266
PBEPBE                 1.279
PBEPBEultrafine                 1.287
PBE1PBE                 1.268
HSEh1PBE                 1.269
TPSSh                 1.282
wB97X-D 1.353 1.292 1.352 1.290 1.351 1.351     1.269
B97D3                 1.287
Moller Plesset perturbation MP2 1.385 1.302 1.381 1.301 1.381 1.381     1.271
MP2=FULL                 1.271
ROMP2                 1.273
MP3                 1.264
MP3=FULL                 1.262
MP4                 1.282
MP4=FULL                 1.280
B2PLYP                 1.276
B2PLYP=FULL                 1.275
B2PLYP=FULLultrafine                 1.275
Configuration interaction CID                 1.263
CISD                 1.266
Quadratic configuration interaction QCISD                 1.276
QCISD(T)                 1.280
QCISD(T)=FULL                 1.278
QCISD(TQ)                 1.277
QCISD(TQ)=FULL                 1.274
Coupled Cluster CCD                 1.269
CCSD                 1.273
CCSD=FULL                 1.271
CCSD(T)                 1.278
CCSD(T)=FULL                 1.276
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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