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

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
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
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  
SVWN   1.564     1.545   1.547                  
BLYP 1.603 1.601 1.601 1.590 1.578 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         1.555                      
PBEPBE 1.588 1.590 1.590 1.578 1.566 1.566 1.566 1.565 1.565 1.553     1.565 1.563    
PBE1PBE         1.552                      
HSEh1PBE         1.555                      
TPSSh         1.558   1.558             1.554    
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                
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      

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 1.569 1.559 1.567 1.557 1.563 1.563
density functional B1B95 1.575 1.564        
B3LYP 1.588 1.577 1.585 1.574 1.577 1.577
Moller Plesset perturbation MP2 1.601 1.568 1.594 1.562 1.594 1.593
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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