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

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
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
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  
SVWN   1.383     1.424   1.389                  
BLYP 1.483 1.436 1.436 1.444 1.446 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    
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         1.396                      
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         1.393                      
TPSSh         1.445   1.445             1.438    
Moller Plesset perturbation MP2   1.442 1.442 1.454 1.442 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                      
Quadratic configuration interaction QCISD   1.449             1.451              
Coupled Cluster CCD         1.450                      

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 1.464 1.467 1.456 1.461 1.447 1.447
density functional B1B95 1.460 1.458        
B3LYP 1.466 1.463 1.457 1.454 1.446 1.446
Moller Plesset perturbation MP2 1.486 1.464 1.474 1.454 1.467 1.467
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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