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

Geometry Comparison

C4H5N (Cyclopropanecarbonitrile)


distance is atom 9 (C) to atom 10 (C)

Experimental bond length is 1.513  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.497
PM6 1.630
composite G3 1.488
G3B3 1.498
G4 1.497
CBS-Q 1.491

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 1.499 1.504 1.504 1.494 1.488 1.488 1.489 1.490 1.490 1.488 1.487 1.620 1.491 1.486 1.493 1.487
density functional LSDA 1.511 1.501 1.501 1.494 1.485 1.485 1.487 1.482 1.483 1.484     1.488 1.480 1.489  
SVWN   1.634     1.485   1.620                  
BLYP 1.538 1.528 1.528 1.519 1.509 1.509 1.511 1.508 1.508 1.509     1.512 1.505 1.513  
B1B95 1.513 1.507 1.507 1.499 1.488 1.489 1.490 1.489 1.489 1.489     1.491 1.485 1.491  
B3LYP 1.523 1.514 1.514 1.507 1.498 1.498 1.499 1.497   1.497 1.494 1.627 1.501 1.493    
B3LYPultrafine         1.498   1.499             1.494   1.494
B3PW91   1.511 1.511 1.502 1.493 1.493 1.495 1.493   1.493     1.496 1.490 1.497  
mPW1PW91   1.509   1.500 1.491 1.491 1.492 1.490 1.491 1.491     1.493   1.494  
M06-2X         1.619                      
PBEPBE   1.521     1.501 1.501 1.503 1.500 1.501 1.501 1.498   1.504 1.498    
PBEPBEultrafine         1.501                      
PBE1PBE         1.491                      
HSEh1PBE         1.621                      
TPSSh         1.497   1.498             1.494    
Moller Plesset perturbation MP2   1.523 1.523 1.518 1.495 1.494 1.496 1.500 1.501     1.627 1.507 1.496    
MP2=FULL         1.493 1.493 1.496 1.499                
MP3         1.498   1.496                  
MP3=FULL         1.496   1.496                  
B2PLYP         1.626                 1.494    
B2PLYP=FULLultrafine         1.496                      
Configuration interaction CID         1.489                      
CISD         1.490                      
Quadratic configuration interaction QCISD   1.529             1.505              
Coupled Cluster CCD         1.498                      

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 1.519 1.509 1.513 1.500 1.508 1.508
density functional B1B95 1.527 1.515        
B3LYP 1.535 1.522 1.528 1.513 1.521 1.522
Moller Plesset perturbation MP2 1.558 1.526 1.546 1.514 1.545 1.545
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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