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Geometry Comparison

C4H5N (Cyclopropanecarbonitrile)


distance is atom 6 (C) to atom 8 (C)

Experimental bond length is 1.472  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.434
PM6 1.400
composite G3 1.450
G3B3 1.441
G4 1.440
CBS-Q 1.451

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 1.471 1.430 1.430 1.438 1.450 1.450 1.450 1.447 1.447 1.447 1.446 1.394 1.451 1.446 1.451 1.445 1.446
density functional LSDA 1.455 1.414 1.414 1.422 1.424 1.424 1.424 1.418 1.418 1.419     1.426 1.417 1.424    
BLYP 1.483 1.436 1.436 1.444 1.452 1.446 1.446 1.441 1.441 1.440     1.448 1.439 1.447    
B1B95 1.467 1.424 1.424 1.432 1.436 1.436 1.436 1.431 1.431 1.432     1.437 1.429 1.436    
B3LYP 1.475 1.429 1.429 1.437 1.441 1.441 1.441 1.436   1.436 1.434 1.390 1.443 1.434   1.434  
B3LYPultrafine         1.441   1.441             1.438   1.438  
B3PW91   1.426 1.426 1.434 1.438 1.438 1.438 1.433   1.434     1.439 1.431 1.438    
mPW1PW91   1.425   1.432 1.437 1.437 1.437 1.432 1.432 1.433     1.437   1.437    
M06-2X     1.432   1.396                        
PBEPBE   1.431     1.440 1.440 1.440 1.435 1.435 1.436 1.434   1.442 1.434      
PBEPBEultrafine         1.446                        
PBE1PBE         1.437                        
HSEh1PBE   1.413     1.393   1.393             1.416      
TPSSh         1.445   1.445     1.437       1.438      
wB97X-D     1.430   1.441   1.441   1.437     1.435 1.441 1.435   1.435  
B97D3   1.433     1.442   1.441   1.437   1.435 1.434   1.435   1.434  
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   1.442 1.442 1.454 1.441 1.441 1.444 1.440 1.440     1.391 1.448 1.434      
MP2=FULL         1.439 1.439 1.440 1.439                  
MP3         1.449   1.450                    
MP3=FULL         1.448   1.448                    
B2PLYP         1.395                 1.435      
B2PLYP=FULLultrafine         1.444                        
Configuration interaction CID         1.445                        
CISD         1.445                        
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   1.449             1.451                
Coupled Cluster CCD         1.450                        
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 1.464 1.467 1.456 1.461 1.447 1.447     1.442
density functional B1B95 1.460 1.458              
B3LYP 1.466 1.463 1.457 1.454 1.446 1.446     1.434
PBEPBE                 1.435
Moller Plesset perturbation MP2 1.486 1.464 1.474 1.454 1.467 1.467     1.434
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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