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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 5 (H)

Experimental bond length is 1.115  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.099
PM6 2.529
composite G3 1.087
G3B3 1.098
G4 1.096
CBS-Q 1.090

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 1.086 1.086 1.086 1.085 1.087 1.087 1.087 1.087 1.087 1.087 1.085 2.504 1.094 1.085 1.092 1.085
density functional LSDA 1.101 1.107 1.107 1.106 1.106 1.105 1.105 1.104 1.103 1.105     1.112 1.101 1.108  
SVWN   2.489     2.481   2.484                  
BLYP 1.109 1.104 1.104 1.105 1.105 1.104 1.104 1.102 1.101 1.103     1.111 1.098 1.107  
B1B95 1.099 1.096 1.096 1.096 1.095 1.095 1.095 1.094 1.093 1.094     1.101 1.090 1.097  
B3LYP 1.101 1.097 1.097 1.097 1.098 1.096 1.097 1.095   1.096 1.092 2.513 1.104 1.092    
B3LYPultrafine         1.098                 1.092   1.092
B3PW91   1.098 1.098 1.097 1.098 1.097 1.097 1.096   1.096     1.103 1.093 1.100  
mPW1PW91   1.097   1.096 1.096 1.095 1.095 1.094 1.094 1.095     1.101   1.098  
M06-2X         2.503                      
PBEPBE   1.106     1.106 1.104 1.105 1.103 1.103 1.104 1.100   1.111 1.101    
PBEPBEultrafine         1.105                      
PBE1PBE         2.502                      
HSEh1PBE         2.502                      
TPSSh         2.516   2.518             2.509    
Moller Plesset perturbation MP2   1.097 1.097 1.101 1.096 1.091 1.092 1.095 1.096     2.497 1.105      
MP2=FULL         1.096 1.090 1.091 1.095                
MP3         1.096   2.502                  
MP3=FULL         2.501   2.502                  
B2PLYP         2.510                 2.502    
B2PLYP=FULLultrafine         1.096                      
Configuration interaction CID         1.091                      
CISD         1.091                      
Quadratic configuration interaction QCISD   1.101                            
Coupled Cluster CCD         1.098                      

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 1.092 1.093 1.088 1.089 1.086 1.086
density functional B1B95 1.104 1.104        
B3LYP 1.106 1.106 1.100 1.100 1.099 1.099
Moller Plesset perturbation MP2 1.113 1.107 1.106 1.098 1.107 1.107
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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