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

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
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  
density functional LSDA 1.392 1.405 1.405 1.426 1.375 1.375 1.390 1.380 1.382 1.363     1.377 1.379   1.392  
SVWN   1.405     1.374   1.390                    
BLYP 1.422 1.438 1.438 1.463 1.410 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  
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      
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         1.382                        
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         1.384                        
TPSSh         1.388   1.394             1.386      
Moller Plesset perturbation MP2 1.404 1.434 1.434 1.464 1.391 1.398 1.415 1.392 1.390 1.379   1.397 1.393 1.381   1.417  
MP2=FULL 1.404 1.434 1.434 1.464 1.390 1.396 1.412 1.391 1.389 1.376     1.391 1.378      
MP3         1.395   1.386                    
MP3=FULL         1.386   1.390                    
MP4 1.416 1.437     1.404       1.395 1.384              
B2PLYP         1.394                 1.383      
B2PLYP=FULLultrafine         1.395                        
Configuration interaction CID   1.424     1.389         1.368              
CISD   1.426     1.390         1.369              
Quadratic configuration interaction QCISD 1.419 1.434   1.462 1.400 1.397 1.413 1.391 1.389 1.378     1.392 1.385      
QCISD(T)         1.403       1.393                
Coupled Cluster CCD 1.419 1.430   1.456 1.396 1.394 1.406 1.387 1.384 1.375     1.387 1.381      
CCSD         1.398       1.387                
CCSD(T)         1.402       1.393                

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 1.437 1.383 1.435 1.382 1.435 1.435
density functional B1B95 1.449 1.395        
B3LYP 1.468 1.412 1.466 1.412 1.462 1.461
Moller Plesset perturbation MP2 1.490 1.415 1.487 1.415 1.488 1.488
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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