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Geometry Comparison

CH3NC (methyl isocyanide)


distance is atom 1 (C) to atom 2 (N)

Experimental bond length is 1.426  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical AM1 1.395
PM3 1.433
PM6 1.439
composite G3 1.421
G4 1.419
CBS-Q 1.423

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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF 1.447 1.432 1.432 1.421 1.421 1.421 1.423 1.423 1.424 1.419 1.420 1.422 1.423 1.420 1.464 1.426 1.421 1.421
density functional LSDA 1.451 1.413 1.413 1.404 1.398 1.397 1.399 1.397 1.398 1.393     1.399 1.395   1.401    
BLYP 1.486 1.449 1.449 1.438 1.431 1.430 1.433 1.431 1.432 1.425     1.431 1.429        
B1B95 1.458 1.429 1.429 1.418 1.412 1.412 1.414 1.413 1.414       1.413 1.411     1.413  
B3LYP 1.469 1.436 1.436 1.426 1.420 1.420 1.423 1.422 1.422 1.416   1.420 1.421 1.419   1.425 1.420  
B3LYPultrafine         1.420                       1.421  
B3PW91 1.462 1.430 1.430 1.420 1.414 1.414 1.416 1.415 1.415 1.411     1.415 1.412     1.415  
mPW1PW91 1.458 1.428 1.428 1.418 1.412 1.412 1.414 1.413 1.413 1.409     1.413 1.410        
M06-2X     1.435   1.420         1.418 1.419     1.420     1.420  
PBEPBE 1.472 1.438 1.438 1.427 1.420 1.419 1.421 1.420 1.421 1.416     1.420 1.418     1.418  
PBE1PBE         1.411                          
HSEh1PBE   1.427     1.411   1.413             1.410        
TPSSh         1.423   1.424     1.421       1.421        
wB97X-D     1.430   1.419   1.420   1.420     1.418 1.420 1.417     1.417  
B97D3   1.438     1.425   1.426   1.425   1.422 1.422   1.422     1.422 1.422
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 1.477 1.457 1.457 1.449 1.424 1.424 1.427 1.424 1.425 1.418   1.423 1.427 1.419   1.433 1.420  
MP2=FULL 1.477 1.457 1.457 1.448 1.422 1.422 1.424 1.424 1.423 1.413     1.426 1.414     1.414  
MP3         1.426   1.425                      
MP3=FULL         1.424   1.424                      
MP4   1.460     1.430                          
B2PLYP         1.423         1.419       1.421     1.421  
B2PLYP=FULLultrafine         1.422               1.424 1.419     1.419  
Configuration interaction CID   1.447 1.447 1.439 1.423     1.423                    
CISD   1.449 1.449 1.440 1.424     1.424                    
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD 1.479 1.457 1.457 1.449 1.429 1.429 1.431 1.429 1.430 1.423     1.433 1.424     1.424  
QCISD(T)         1.432   1.433   1.432                  
Coupled Cluster CCD 1.477 1.454 1.454 1.445 1.427 1.426 1.428 1.427 1.427 1.421     1.430 1.422        
CCSD         1.429         1.422       1.423     1.424  
CCSD=FULL         1.427         1.417       1.418     1.418  
CCSD(T)         1.432   1.434   1.432                  
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 cc-pVQZ 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 1.444 1.442 1.438 1.434 1.429 1.429     1.420
density functional B1B95 1.439 1.431              
B3LYP 1.453 1.445 1.445 1.436 1.431 1.432     1.420
PBEPBE                 1.420
Moller Plesset perturbation MP2 1.474 1.448 1.467 1.440 1.457 1.457     1.420
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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