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Geometry Comparison

CHF2Cl (difluorochloromethane)


distance is atom 1 (C) to atom 4 (F)

Experimental bond length is 1.350  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.346
PM6 1.348
composite G3 1.321
G3B3 1.342
G4 1.333
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 daug-cc-pVTZ
hartree fock HF 1.362 1.345 1.356 1.362 1.321 1.321 1.324 1.316 1.316 1.310 1.312 1.315 1.320 1.313 1.325 1.314 1.314 1.314
density functional BLYP 1.393 1.372 1.383 1.398 1.361 1.356 1.370 1.357 1.358 1.345     1.359 1.358        
B1B95 1.373   1.367 1.377   1.335 1.344 1.334 1.334 1.326     1.336 1.331 1.343      
B3LYP 1.380 1.360 1.371 1.383 1.341 1.342 1.352 1.341 1.342 1.331   1.344 1.343 1.341 1.353 1.343 1.342  
B3LYPultrafine         1.342   1.352             1.341   1.340    
B3PW91 1.376 1.359 1.370 1.380 1.338 1.338 1.346 1.337 1.337 1.328     1.339 1.336        
mPW1PW91 1.373 1.356 1.367 1.377 1.335 1.335 1.343 1.333 1.334 1.325     1.336 1.332        
M06-2X     1.368   1.334           1.332              
PBEPBE 1.384 1.368 1.379 1.391 1.349 1.349 1.361 1.349 1.350 1.339     1.351 1.350   1.353    
PBEPBEultrafine         1.349                          
PBE1PBE         1.335                          
HSEh1PBE   1.356     1.335   1.343             1.334        
TPSSh         1.349   1.354     1.342       1.347        
wB97X-D     1.368   1.340   1.345   1.340     1.340 1.345 1.338   1.339    
B97D3   1.378     1.353   1.359   1.353   1.351 1.351   1.352   1.351   1.351
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 daug-cc-pVTZ
Moller Plesset perturbation MP2 1.378 1.369 1.380 1.401 1.350 1.350 1.360 1.342 1.340 1.330   1.343 1.344 1.338 1.360   1.338  
MP2=FULL 1.378 1.369 1.380 1.401 1.349 1.348 1.358 1.339 1.339 1.327     1.343 1.335     1.336  
MP3             1.345                      
MP3=FULL         1.344   1.348                      
MP4   1.373     1.354       1.345                  
B2PLYP         1.344                 1.343        
B2PLYP=FULLultrafine         1.343               1.343 1.339   1.342    
Configuration interaction CID   1.361 1.370 1.387 1.337     1.327                    
CISD   1.362 1.371 1.388 1.338     1.328                    
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 daug-cc-pVTZ
Quadratic configuration interaction QCISD   1.370 1.380 1.400 1.349 1.349 1.358 1.339 1.339 1.329                
QCISD(T)         1.352                          
Coupled Cluster CCD   1.367 1.378 1.396 1.347 1.346 1.354 1.336 1.336 1.326                
CCSD         1.348                          
CCSD(T)         1.351                          
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 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 1.376 1.328 1.374 1.328 1.371 1.372     1.318
density functional B1B95 1.394 1.346              
B3LYP 1.405 1.356 1.404 1.356 1.398 1.398     1.346
PBEPBE                 1.354
Moller Plesset perturbation MP2 1.428 1.360 1.425 1.360 1.422 1.423     1.341
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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