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

Geometry Comparison

C(CH3)3NH2 (2-Propanamine, 2-methyl-)


distance is atom 4 (C) to atom 12 (C)

Experimental bond length is 1.532  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.534
PM6 3.496
composite G3 1.537
G3B3 1.544
G4 1.544
CBS-Q 1.539

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 1.555 1.543 1.543 1.541 1.537 1.537 1.538 1.536 1.537 1.537 1.535 3.458 1.537 1.534 1.537 1.535
density functional LSDA 1.553 1.529 1.529 1.531 1.522 1.522 1.524 1.519 1.520 1.520     1.522 1.517 1.521  
SVWN   3.457     3.452   3.454                  
BLYP 1.587 1.563 1.563 1.564 1.556 1.556 1.558 1.555 1.556 1.554     1.555 1.552 1.555  
B1B95 1.560 1.540 1.540 1.541 1.532 1.534 1.534 1.531 1.532 1.533     1.532 1.528 1.531  
B3LYP 1.573 1.550 1.550 1.551 1.544 1.544 1.545 1.542   1.542 1.540 3.473 1.543 1.540    
B3LYPultrafine         1.544                 1.540   1.540
B3PW91   1.545 1.545 1.546 1.539 1.539 1.540 1.537   1.538     1.538 1.534 1.538  
mPW1PW91   1.541   1.543 1.536 1.536 1.536 1.534 1.535 1.535     1.535   1.535  
M06-2X         3.465                      
PBEPBE   1.552     1.546 1.546 1.547 1.544 1.545 1.545 1.542   1.545 1.542    
PBEPBEultrafine         1.549                      
PBE1PBE         3.466                      
HSEh1PBE         3.466                      
TPSSh         3.480   3.481             3.468    
Moller Plesset perturbation MP2   1.551 1.551 1.553 1.532 1.532 1.533 1.534 1.535     3.455 1.538      
MP2=FULL         1.531 1.530 1.531 1.532                
MP3         1.536   3.458                  
MP3=FULL         3.462   3.458                  
B2PLYP         3.471                 3.459    
B2PLYP=FULLultrafine         1.539                      
Configuration interaction CID         1.531                      
CISD         1.532                      
Quadratic configuration interaction QCISD   1.556                            
Coupled Cluster CCD         1.536                      

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 1.554 1.547 1.551 1.544 1.548 1.548
density functional B1B95 1.558 1.548        
B3LYP 1.568 1.556 1.564 1.554 1.557 1.557
Moller Plesset perturbation MP2 1.577 1.549 1.569 1.542 1.569 1.568
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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