return to home page

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

Geometry Comparison

CFCl3 (Trichloromonofluoromethane)


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

Experimental bond length is 1.345  Å

Display Options
Switch to bar chart display
Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.349
PM6 1.357
composite G3 1.322
G3B3 1.338
G4 1.332
CBS-Q 1.318

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 cc-pV(T+d)Z Sadlej_pVTZ
hartree fock HF 1.352 1.347 1.366 1.366 1.322 1.322 1.325 1.315 1.315 1.308 1.310 1.312 1.320 1.311 1.323 1.311 1.313 1.314
density functional LSDA 1.342 1.340 1.360 1.367 1.326 1.326 1.339 1.327 1.327 1.315     1.328 1.327 1.338      
SVWN   1.340     1.326   1.339                      
BLYP 1.366 1.361 1.381 1.392 1.349 1.350 1.367 1.351 1.351 1.337     1.353 1.352 1.366      
B1B95 1.350 1.351 1.372 1.376 1.331 1.333 1.343 1.331 1.331 1.322     1.334 1.329 1.340      
B3LYP 1.356 1.353 1.374 1.380 1.338 1.338 1.350 1.337   1.325 1.338 1.339 1.340 1.337     1.338 1.340
B3LYPultrafine         1.338                 1.337   1.339    
B3PW91   1.353 1.374 1.379 1.335 1.335 1.345 1.334   1.324     1.336 1.332 1.344      
mPW1PW91   1.352   1.376 1.333 1.333 1.342 1.331 1.331 1.321     1.333   1.341      
M06-2X         1.333                          
PBEPBE   1.359     1.345 1.345 1.359 1.345 1.345 1.333 1.348   1.347 1.345       1.349
PBEPBEultrafine         1.344                          
PBE1PBE         1.332                          
HSEh1PBE         1.333                          
TPSSh         1.339   1.345             1.337        
Moller Plesset perturbation MP2   1.367 1.388 1.406 1.344   1.368 1.343 1.343     1.343 1.346 1.334     1.340 1.346
MP2=FULL         1.343 1.354 1.366 1.342           1.332     1.337  
MP3         1.348   1.340                      
MP3=FULL         1.338   1.343                      
B2PLYP         1.344                 1.335        
B2PLYP=FULLultrafine         1.343                          
Configuration interaction CID         1.339                          
CISD         1.340                          
Quadratic configuration interaction QCISD   1.368             1.341                  
Coupled Cluster CCD         1.351                          
CCSD         1.353                          
CCSD(T)         1.356                          

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 1.383 1.328 1.382 1.327 1.375 1.376
density functional B1B95 1.398 1.345        
B3LYP 1.409 1.354 1.409 1.354 1.398 1.398
Moller Plesset perturbation MP2 1.442 1.364 1.439 1.364 1.433 1.433
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
Please use the error report form to report problems.