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Geometry Comparison

C2HF3 (Trifluoroethylene)


distance is atom 1 (C) to atom 3 (F)

Experimental bond length is 1.316  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical AM1 1.341
PM3 1.327
PM6 1.317
composite G2 1.298
G3 1.298
G3B3 1.322
G4 1.310
CBS-Q 1.294

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 aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF 1.351 1.329 1.329 1.339 1.298 1.298 1.298 1.293 1.293 1.288 1.286 1.292 1.297 1.290 1.299 1.289 1.290
density functional BLYP 1.389 1.363 1.363 1.376 1.339 1.338 1.342 1.336 1.336 1.327     1.338 1.334      
B1B95 1.366 1.343 1.343 1.354 1.314 1.314 1.316 1.311 1.311       1.314 1.309   1.312  
B3LYP 1.373 1.349 1.349 1.360 1.322 1.322 1.324 1.319 1.319 1.311   1.319 1.321 1.317 1.325 1.317  
B3LYPultrafine         1.322                     1.314  
B3PW91 1.369 1.346 1.346 1.356 1.317 1.317 1.319 1.314 1.314 1.308     1.317 1.312      
mPW1PW91 1.366 1.342 1.342 1.353 1.314 1.313 1.316 1.310 1.310 1.304     1.313 1.308      
M06-2X     1.345   1.314           1.306            
PBEPBE 1.380 1.357 1.357 1.368 1.330 1.330 1.333 1.327 1.327 1.320     1.330 1.325      
PBE1PBE         1.314                        
HSEh1PBE   1.342     1.314   1.316             1.309      
TPSSh         1.327   1.329     1.319       1.323      
wB97X-D     1.344   1.319   1.320   1.316     1.315 1.320 1.314   1.314  
B97D3   1.355     1.332   1.334   1.329   1.325 1.326   1.327   1.324 1.324
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 aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 1.368 1.357 1.357 1.377 1.329 1.325 1.329 1.319 1.314 1.307   1.316 1.320 1.317 1.329 1.318  
MP2=FULL 1.368 1.357 1.357 1.377 1.327 1.324 1.327 1.313 1.313 1.304     1.319 1.314      
MP3         1.322   1.325                    
MP3=FULL         1.324   1.326                    
MP4   1.362     1.330                        
B2PLYP         1.322                 1.319      
B2PLYP=FULLultrafine         1.321               1.320 1.313   1.314  
Configuration interaction CID   1.346 1.346 1.361 1.312     1.301                  
CISD   1.347 1.347 1.362 1.313     1.302                  
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 aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD 1.383 1.359 1.359 1.378 1.326 1.326 1.329 1.315 1.314       1.321 1.310      
QCISD(T)         1.328       1.318                
Coupled Cluster CCD 1.382 1.355 1.355 1.374 1.327 1.323 1.326 1.312 1.312       1.318        
CCSD                 1.313                
CCSD(T)         1.328       1.317                
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 aug-cc-pVDZ aug-cc-pVTZ 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 1.345 1.304 1.344 1.304 1.342 1.342     1.295
density functional B1B95 1.363 1.322              
B3LYP 1.374 1.332 1.372 1.331 1.366 1.366     1.321
PBEPBE                 1.328
Moller Plesset perturbation MP2 1.391 1.332 1.388 1.331 1.386 1.386     1.317
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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