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Geometry Comparison

C5H7N (Cyclobutanecarbonitrile)


distance is atom 3 (C) to atom 6 (C)

Experimental bond length is 1.551  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical AM1 1.554
PM3 1.552
PM6 1.559
composite G4 1.560
CBS-Q 1.552

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 1.561 1.573 1.573 1.560 1.555 1.549 1.549 1.550 1.550 1.550 1.548 1.555 1.549 1.547 1.551 1.547 1.547
density functional LSDA 1.571 1.568 1.568 1.557 1.545 1.545 1.545 1.544 1.544 1.545     1.545 1.541 1.546    
BLYP 1.603 1.601 1.601 1.590 1.581 1.578 1.579 1.578 1.578 1.578     1.579 1.575      
B1B95 1.572 1.574 1.574 1.562 1.550 1.550 1.550 1.549 1.549       1.549 1.547      
B3LYP 1.586 1.585 1.585 1.574 1.563 1.563 1.563 1.563 1.563 1.563   1.563 1.563 1.559 1.564 1.560  
B3LYPultrafine                               1.555  
B3PW91 1.578 1.579 1.579 1.568 1.556 1.556 1.556 1.556 1.556 1.556     1.556 1.553      
mPW1PW91 1.574 1.576 1.576 1.565 1.553 1.553 1.553 1.552 1.552 1.553     1.553 1.550      
M06-2X     1.578   1.555                        
PBEPBE 1.588 1.590 1.590 1.578 1.566 1.566 1.566 1.565 1.565 1.553 1.550   1.565 1.563      
PBE1PBE         1.552                        
HSEh1PBE   1.575     1.555   1.556             1.555      
TPSSh         1.558   1.558     1.562       1.554      
wB97X-D     1.573   1.555   1.555   1.554     1.552 1.555 1.551   1.551  
B97D3   1.583     1.564   1.565   1.563   1.561 1.565   1.560   1.563  
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 1.585 1.587 1.587 1.579 1.552 1.550 1.552 1.555 1.555 1.553   1.555 1.559   1.563 1.552  
MP2=FULL 1.585 1.587 1.587 1.579 1.550 1.549 1.550 1.553 1.553 1.547     1.558        
MP3         1.554   1.552                    
MP3=FULL         1.552   1.552                    
B2PLYP         1.561                 1.555      
B2PLYP=FULLultrafine         1.561                        
Configuration interaction CID   1.580 1.580 1.570 1.546     1.547                  
CISD   1.580 1.580 1.570 1.547     1.548                  
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 1.592 1.592 1.592 1.582 1.555 1.554   1.557 1.558       1.562        
Coupled Cluster CCD 1.592 1.590 1.590 1.581 1.554 1.553   1.556         1.561        
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 1.569 1.559 1.567 1.557 1.563 1.563     1.549
density functional B1B95 1.575 1.564              
B3LYP 1.588 1.577 1.585 1.574 1.577 1.577     1.558
PBEPBE                 1.561
Moller Plesset perturbation MP2 1.601 1.568 1.594 1.562 1.594 1.593     1.551
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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