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

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 PM3 1.259
PM6 1.256
composite G2 1.267
G3 1.267
G3B3 1.287
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
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
ROHF   1.312 1.312   1.267 1.267 1.268 1.257         1.266 1.254            
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        
SVWN   1.321         1.279                          
BLYP 1.347 1.347 1.347 1.366 1.305 1.305 1.309 1.297 1.297 1.290     1.305 1.294   1.309        
B1B95 1.320 1.325 1.325 1.341 1.279 1.281 1.283 1.273 1.273 1.269     1.281 1.268   1.282        
B3LYP 1.326 1.328 1.328 1.346 1.287 1.287 1.290 1.279   1.273 1.272 1.278 1.287 1.276 1.274 1.290 1.276 1.274 1.287 1.275
B3LYPultrafine         1.287                       1.273      
B3PW91   1.327 1.327 1.344 1.283 1.283 1.286 1.275   1.271     1.283 1.272   1.287        
mPW1PW91   1.323   1.340 1.280 1.280 1.282 1.272 1.272 1.267     1.280 1.269   1.283        
M06-2X         1.276                              
PBEPBE   1.342     1.298 1.298 1.301 1.290 1.290 1.284 1.283     1.287     1.287      
PBEPBEultrafine         1.298                              
PBE1PBE         1.280                              
HSEh1PBE         1.280                              
TPSSh         1.284   1.285             1.277            
Moller Plesset perturbation MP2   1.331 1.331 1.360 1.283 1.290 1.297 1.274 1.274 1.270   1.277 1.285 1.271 1.270 1.300 1.276 1.271 1.285 1.272
MP2=FULL   1.330     1.282 1.289 1.295 1.273         1.285 1.268 1.266 1.299     1.284 1.270
MP3         1.284   1.279                          
MP3=FULL         1.278   1.280                          
MP4         1.300     1.283           1.281            
B2PLYP         1.288                 1.273            
Configuration interaction CID         1.284     1.267                        
CISD         1.287                              
Quadratic configuration interaction QCISD   1.339     1.297   1.302 1.279 1.279       1.292 1.276            
QCISD(T)         1.298     1.282                        
Coupled Cluster CCD         1.289     1.271         1.283           1.283 1.268
CCSD         1.293     1.275                        
CCSD(T)   1.340     1.297 1.297 1.302 1.280 1.280   1.274   1.292 1.278   1.307 1.281   1.292 1.277
CCSD(T)=FULL         1.295               1.292 1.273         1.291 1.275

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 1.339 1.276 1.338 1.275 1.338 1.338
density functional B1B95 1.355 1.293        
B3LYP 1.367 1.303 1.366 1.302 1.359 1.360
Moller Plesset perturbation MP2 1.385 1.302 1.381 1.301 1.381 1.381
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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