return to home page

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

Geometry Comparison

CH2FCl (fluorochloromethane)


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

Experimental bond length is 1.370  Å

Display Options
Switch to bar chart display
Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM6 1.361
composite G2 1.341
G3 1.341
G3B3 1.359
G4 1.351
CBS-Q 1.339

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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
hartree fock HF 1.368 1.369 1.381 1.386 1.342 1.342 1.347 1.337 1.338 1.330 1.334 1.337 1.341 1.335 1.334 1.348 1.336 1.336
density functional LSDA 1.362 1.363 1.375 1.387 1.344 1.344 1.359 1.346 1.347 1.333     1.346 1.347   1.360    
SVWN   1.363     1.344   1.359                      
BLYP 1.388 1.388 1.401 1.416 1.372 1.372 1.391 1.376 1.377 1.360     1.376 1.378        
B1B95 1.372 1.376 1.388 1.397   1.352 1.364 1.353 1.354 1.343     1.354 1.351   1.364    
B3LYP 1.379 1.379 1.392 1.403 1.359 1.359 1.374 1.360 1.362 1.348   1.365 1.361 1.361   1.375 1.365 1.362
B3LYPultrafine         1.359   1.374             1.361     1.360  
B3PW91 1.375 1.378 1.390 1.399 1.355 1.355 1.367 1.355 1.357 1.345     1.357 1.355        
mPW1PW91 1.373 1.375 1.387 1.396 1.352 1.352 1.364 1.352 1.353 1.342     1.353 1.352        
M06-2X         1.352                          
PBEPBE 1.380 1.384 1.397 1.408 1.364 1.364 1.381 1.366 1.368 1.354     1.367 1.368     1.374  
PBEPBEultrafine         1.364                          
PBE1PBE         1.351                          
HSEh1PBE         1.352                          
TPSSh         1.361   1.366             1.359        
Moller Plesset perturbation MP2 1.384 1.392 1.404 1.425 1.365 1.371 1.385 1.362 1.361 1.349   1.365 1.363 1.355   1.385   1.360
MP2=FULL 1.384 1.392 1.404 1.425 1.363 1.369 1.384 1.361 1.361 1.347     1.363 1.352       1.357
MP3             1.361                      
MP3=FULL         1.360   1.364                      
MP4   1.395     1.375       1.366                  
B2PLYP         1.362                 1.356        
B2PLYP=FULLultrafine         1.362                          
Configuration interaction CID   1.386 1.396 1.412 1.361     1.350                    
CISD   1.387 1.397 1.414 1.362     1.351                    
Quadratic configuration interaction QCISD   1.393 1.405 1.423 1.371 1.370 1.383 1.361 1.360 1.349     1.363          
QCISD(T)         1.374                          
Coupled Cluster CCD   1.391 1.402 1.419 1.369 1.367 1.379 1.358 1.357 1.347     1.360          
CCSD         1.370                          
CCSD(T)         1.373                          

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 1.398 1.350 1.396 1.350 1.394 1.395
density functional B1B95 1.412 1.365        
B3LYP 1.424 1.376 1.424 1.377 1.417 1.418
Moller Plesset perturbation MP2 1.453 1.384 1.450 1.384 1.449 1.449
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
Please use the error report form to report problems.