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Geometry Comparison

C5H9N (Pentanenitrile)


distance is atom 4 (C) to atom 6 (C)

Experimental bond length is 1.478  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.448
PM6 1.459
composite G2 1.473
G3 1.473
G3B3 1.467
G4 1.465

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 daug-cc-pVTZ
hartree fock HF 1.492 1.460 1.460 1.464 1.473 1.472 1.473 1.470 1.470 1.471 1.469 1.450 1.473 1.469 1.474 1.469 dnf
density functional BLYP 1.513 1.469   1.473 1.478 1.472 1.473   1.468 1.467     1.473 1.466 1.473    
B1B95 1.492 1.454 1.454 1.457 1.458 1.458 1.459 1.455 1.454 1.455     1.458 1.452 1.458 1.452  
B3LYP 1.502 1.460 1.460 1.464 1.467 1.465 1.466 1.461   1.462 1.460 1.440 1.466 1.459   1.459  
B3LYPultrafine         1.467                     1.463  
B3PW91   1.456 1.456 1.460 1.462 1.461       1.459     1.461 1.455 1.461    
mPW1PW91   1.454   1.458 1.460 1.459 1.460 1.455 1.455 1.457     1.459   1.460    
M06-2X     1.461   1.450                        
PBEPBE   1.461     1.465 1.464 1.465 1.460 1.459 1.461 1.458   1.465 1.458      
PBEPBEultrafine         1.465                        
PBE1PBE         1.460                        
HSEh1PBE   1.439     1.444   1.443             1.436      
TPSSh         1.470   1.469     1.463       1.464      
wB97X-D     1.460   1.465   1.464   1.460     1.459 1.464 1.459   1.458  
B97D3   1.465     1.468   1.467   1.463   1.461 1.460   1.461   1.459  
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 daug-cc-pVTZ
Moller Plesset perturbation MP2   1.474 1.474 1.481 1.465 1.465 1.468 1.464 1.465 1.460   1.443 1.472 1.461   1.459  
MP2=FULL         1.464     1.463           1.454      
MP3         1.471   1.472                    
MP3=FULL         1.470   1.470                    
B2PLYP         1.449                 1.460      
B2PLYP=FULLultrafine         1.469                        
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 daug-cc-pVTZ
Quadratic configuration interaction QCISD   1.480                              
Coupled Cluster CCD         1.472                        
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 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 1.490 1.491 1.482 1.484 1.473 1.473     1.467
density functional B1B95 1.485 1.482              
B3LYP 1.494 1.489 1.485 1.481 1.473 1.474     1.460
PBEPBE                 1.460
Moller Plesset perturbation MP2 1.513 1.490 1.502 1.480 1.495 1.495     1.459
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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