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

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
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
density functional LSDA 1.361 1.337 1.337 1.348 1.310 1.310 1.313 1.308 1.308 1.301     1.310 1.306 1.313  
SVWN   1.337     1.310   1.314                  
BLYP 1.389 1.363 1.363 1.376 1.338 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    
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         1.314                      
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         1.314                      
TPSSh         1.327   1.329             1.323    
Moller Plesset perturbation MP2 1.368 1.357 1.357 1.377 1.329 1.325 1.329 1.314 1.314 1.307   1.316 1.320 1.317 1.329  
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    
Configuration interaction CID   1.346 1.346 1.361 1.312     1.301                
CISD   1.347 1.347 1.362 1.313     1.302                
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 1.323 1.323 1.326 1.312 1.312       1.318      
CCSD                 1.313              
CCSD(T)         1.328       1.317              

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 1.345 1.304 1.344 1.304 1.342 1.342
density functional B1B95 1.363 1.322        
B3LYP 1.374 1.332 1.372 1.331 1.366 1.366
Moller Plesset perturbation MP2 1.391 1.332 1.388 1.331 1.386 1.386
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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