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

Geometry Comparison

C2H5F (fluoroethane)


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

Experimental bond length is 1.505  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.521
PM6 1.519
composite G2 1.512
G3 1.512
G3B3 1.516
G4 1.518
CBS-Q 1.515

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 1.547 1.521 1.521 1.509 1.512 1.511 1.511 1.510 1.510 1.513 1.509 1.510 1.509 1.509 1.509 1.511  
density functional LSDA 1.554 1.507 1.507 1.497 1.498 1.497 1.496 1.492 1.493 1.498     1.496 1.490   1.495  
SVWN   1.507     1.498   1.495                    
BLYP 1.586 1.538 1.538 1.527 1.527 1.526 1.525 1.523 1.524 1.528     1.525 1.520      
B1B95 1.557 1.518 1.518 1.508 1.507 1.508 1.507 1.504 1.505 1.509     1.505 1.502   1.504  
B3LYP 1.568 1.526 1.526 1.515 1.516 1.516 1.514 1.513 1.513 1.517   1.511 1.514 1.510   1.513 1.510
B3LYPultrafine         1.517   1.514             1.510     1.514
B3PW91 1.561 1.522 1.522 1.511 1.512 1.512 1.510 1.508 1.509 1.513     1.510 1.507      
mPW1PW91 1.556 1.519 1.519 1.509 1.510 1.509 1.508 1.506 1.506 1.510     1.507 1.504      
M06-2X         1.513                        
PBEPBE 1.571 1.530 1.530 1.518 1.518 1.518 1.516 1.514 1.515 1.519     1.516 1.512     1.511
PBEPBEultrafine         1.518                        
PBE1PBE         1.509                        
HSEh1PBE         1.509                        
TPSSh         1.516   1.516             1.511      
Moller Plesset perturbation MP2 1.567 1.532 1.532 1.524 1.508 1.509 1.508 1.511 1.513 1.512   1.508 1.515 1.504   1.515  
MP2=FULL 1.567 1.532 1.532 1.524 1.506 1.507 1.506 1.510 1.511 1.508     1.514 1.497      
MP3         1.513   1.508                    
MP3=FULL         1.508   1.507                    
MP4 1.573 1.538     1.515       1.518 1.517              
B2PLYP         1.513                 1.507      
B2PLYP=FULLultrafine         1.513                        
Configuration interaction CID   1.530     1.510         1.510              
CISD   1.531     1.510         1.510              
Quadratic configuration interaction QCISD 1.574 1.538   1.529 1.514 1.513 1.512 1.515 1.517 1.516     1.520 1.511      
QCISD(T)         1.515       1.519                
Coupled Cluster CCD 1.573 1.536   1.529 1.514 1.512 1.512 1.515 1.517 1.516     1.520 1.510      
CCSD         1.514       1.517                
CCSD(T)         1.515       1.519                

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 1.528 1.527 1.522 1.521 1.517 1.517
density functional B1B95 1.531 1.530        
B3LYP 1.538 1.536 1.530 1.527 1.523 1.523
Moller Plesset perturbation MP2 1.552 1.533 1.541 1.522 1.539 1.539
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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