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Geometry Comparison

C2H5F (fluoroethane)


distance is atom 1 (C) to atom 3 (F)

Experimental bond length is 1.398  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.360
PM6 1.376
composite G2 1.372
G3 1.372
G3B3 1.393
G4 1.382
CBS-Q 1.370

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 daug-cc-pVTZ
hartree fock HF 1.386 1.410 1.410 1.425 1.373 1.372 1.380 1.370 1.371 1.361 1.367 1.371 1.374 1.367 1.367 1.382   1.368
density functional BLYP 1.422 1.438 1.438 1.463 1.397 1.410 1.433 1.417 1.420 1.398     1.413 1.418        
B1B95 1.403 1.419 1.419 1.437 1.382 1.384 1.398 1.387 1.389 1.373     1.386 1.383   1.397 1.378  
B3LYP 1.411 1.425 1.425 1.446 1.393 1.393 1.410 1.398 1.400 1.381   1.403 1.395 1.397   1.412 1.402  
B3LYPultrafine         1.393   1.410             1.397     1.392  
B3PW91 1.406 1.422 1.422 1.440 1.387 1.387 1.401 1.391 1.392 1.376     1.390 1.389     1.382  
mPW1PW91 1.403 1.418 1.418 1.436 1.383 1.384 1.397 1.387 1.388 1.373     1.386 1.384        
M06-2X     1.419   1.382         1.371 1.384     1.378     1.380  
PBEPBE 1.412 1.430 1.430 1.452 1.398 1.399 1.417 1.404 1.406 1.388     1.402 1.403     1.410  
PBEPBEultrafine         1.398                          
PBE1PBE         1.382                          
HSEh1PBE   1.418     1.384   1.397             1.385        
TPSSh         1.388   1.394     1.380       1.386        
wB97X-D     1.411   1.380   1.386   1.381     1.381 1.386 1.378     1.380  
B97D3   1.433     1.399   1.418   1.407   1.406 1.410   1.404     1.410 1.409
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 daug-cc-pVTZ
Moller Plesset perturbation MP2 1.404 1.434 1.434 1.464 1.391 1.398 1.415 1.383 1.390 1.376   1.397 1.393 1.389   1.417 1.385  
MP2=FULL 1.404 1.434 1.434 1.464 1.390 1.396 1.412 1.391 1.389 1.373     1.391 1.378     1.381  
MP3         1.395   1.386                      
MP3=FULL         1.386   1.390                      
MP4 1.416 1.437     1.404       1.395 1.384                
B2PLYP         1.386         1.376       1.383     1.400  
B2PLYP=FULLultrafine         1.394               1.394 1.393     1.399  
Configuration interaction CID   1.424     1.389         1.368                
CISD   1.426     1.390         1.369                
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 daug-cc-pVTZ
Quadratic configuration interaction QCISD 1.419 1.434   1.462 1.391 1.397 1.413 1.391 1.389 1.375     1.392 1.379     1.382  
QCISD(T)         1.403       1.393                  
Coupled Cluster CCD 1.419 1.430   1.456 1.389 1.394 1.406 1.387 1.384 1.375     1.387 1.381        
CCSD         1.390       1.387 1.374       1.378     1.389  
CCSD=FULL         1.388         1.372       1.375     1.378  
CCSD(T)         1.402       1.393                  
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 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 1.437 1.383 1.435 1.382 1.435 1.435     1.365
density functional B1B95 1.449 1.395              
B3LYP 1.468 1.412 1.466 1.412 1.462 1.461     1.386
PBEPBE                 1.391
Moller Plesset perturbation MP2 1.490 1.415 1.487 1.415 1.488 1.488     1.382
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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