return to home page

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

Geometry Comparison

CH3NH2 (methyl amine)


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

Experimental bond length is 1.471  Å

Display Options
Switch to bar chart display
Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.469
PM6 1.488
composite G2 1.453
G3 1.453
G3B3 1.465
G4 1.463
CBS-Q 1.453

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 aug-cc-pVQZ Sadlej_pVTZ
hartree fock HF 1.486 1.472 1.472 1.451 1.453 1.452 1.452 1.454 1.454 1.453 1.452 1.453 1.452 1.452 1.451 1.455 1.452 1.451 1.452
density functional LSDA 1.497 1.448 1.448 1.433 1.444 1.443 1.444 1.442 1.443 1.443     1.443 1.442   1.446      
SVWN   1.449     1.444   1.444                        
BLYP 1.543 1.497 1.497 1.475 1.480 1.479 1.481 1.480 1.481 1.479     1.478 1.479   1.482      
B1B95 1.505 1.471 1.471 1.450 1.454 1.455 1.456 1.455 1.456 1.456     1.454 1.453   1.455      
B3LYP 1.518 1.479 1.479 1.460 1.465 1.464 1.465 1.465   1.464 1.463 1.463 1.464 1.464 1.462 1.467 1.464 1.463 1.464
B3LYPultrafine         1.465   1.466             1.464     1.465    
B3PW91   1.474 1.474 1.453 1.458 1.458 1.459 1.458   1.458     1.458 1.457   1.460      
mPW1PW91   1.470   1.450 1.456 1.455 1.455 1.455 1.456 1.455     1.455 1.454   1.457      
M06-2X         1.460                            
PBEPBE 1.526 1.485 1.484 1.462 1.467 1.467 1.468 1.467 1.468 1.468 1.467   1.466 1.467   1.469 1.467   1.467
PBEPBEultrafine         1.468                            
PBE1PBE         1.455                            
HSEh1PBE         1.455                            
TPSSh         1.464   1.467             1.464          
Moller Plesset perturbation MP2   1.495 1.495 1.478 1.463 1.462 1.464 1.464 1.465     1.462 1.467 1.460   1.472 1.464   1.468
MP2=FULL   1.494 1.494 1.478 1.461 1.461 1.462 1.463         1.465 1.455          
MP3         1.466   1.461                        
MP3=FULL         1.462   1.463                        
MP4   1.504 1.504 1.483 1.471     1.471                      
B2PLYP         1.464                 1.462          
B2PLYP=FULLultrafine         1.464                            
Configuration interaction CID         1.462     1.461                      
CISD         1.462                            
Quadratic configuration interaction QCISD   1.501 1.501 1.482 1.469 1.466 1.467 1.468 1.468       1.470 1.464          
QCISD(T)         1.471     1.471                      
Coupled Cluster CCD   1.498 1.498 1.480 1.467 1.464 1.465 1.466         1.469 1.463          
CCSD(T)         1.471 1.468   1.471                      

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 1.469 1.468 1.468 1.465 1.461 1.461
density functional B1B95 1.466 1.470        
B3LYP 1.481 1.484 1.479 1.480 1.470 1.470
Moller Plesset perturbation MP2 1.504 1.486 1.498 1.481 1.495 1.495
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
Please use the error report form to report problems.