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

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
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
density functional LSDA 1.366 1.348 1.359 1.371 1.330 1.330 1.340 1.330 1.331 1.320     1.332 1.330 1.341    
SVWN   1.348     1.330   1.340                    
BLYP 1.393 1.372 1.383 1.398 1.356 1.356 1.370 1.357 1.358 1.345     1.359 1.358      
B1B95 1.373 1.356 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         1.334                        
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         1.335                        
TPSSh         1.349   1.354             1.347      
Moller Plesset perturbation MP2 1.378 1.369 1.380 1.401 1.350 1.350 1.360 1.340 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                        
Configuration interaction CID   1.361 1.370 1.387 1.337     1.327                  
CISD   1.362 1.371 1.388 1.338     1.328                  
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                        

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 1.376 1.328 1.374 1.328 1.371 1.372
density functional B1B95 1.394 1.346        
B3LYP 1.405 1.356 1.404 1.356 1.398 1.398
Moller Plesset perturbation MP2 1.428 1.360 1.425 1.360 1.422 1.423
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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