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

Geometry Comparison

CH3NHCH3 (Dimethylamine)


distance is atom 3 (C) to atom 9 (H)

Experimental bond length is 1.084  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.097
PM6 1.102
composite G2 1.084
G3 1.084
G3B3 1.095
G4 1.094
CBS-Q 1.087
molecular mechanics DREIDING 1.092

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 Sadlej_pVTZ
hartree fock HF 1.089 1.083 1.083 1.082 1.084 1.084 1.084 1.084 1.085 1.085 1.083 1.083 1.091 1.083 1.082 1.089 1.082 1.089
density functional LSDA 1.104 1.104 1.104 1.103 1.103 1.102 1.102 1.101 1.101 1.102     1.109 1.099   1.106    
SVWN   1.104     1.103   1.102                      
BLYP 1.111 1.102 1.102 1.102 1.103 1.101 1.101 1.099 1.099 1.101     1.109 1.096   1.105    
B1B95 1.101 1.093 1.093 1.092 1.092 1.092 1.092 1.091 1.091 1.092     1.099 1.088   1.095    
B3LYP 1.104 1.095 1.095 1.094 1.095 1.094 1.094 1.093   1.094 1.090 1.091 1.102 1.090   1.098 1.090 1.099
B3LYPultrafine         1.095   1.094             1.090     1.090  
B3PW91   1.095 1.095 1.094 1.095 1.094 1.094 1.093   1.094     1.101 1.091   1.098    
mPW1PW91   1.094   1.093 1.094 1.093 1.093 1.092 1.092 1.093     1.099 1.090   1.097    
M06-2X         1.093                          
PBEPBE   1.104     1.103 1.102 1.102 1.101 1.101 1.102 1.098   1.109 1.099     1.098 1.107
PBEPBEultrafine         1.103                          
PBE1PBE         1.095                          
HSEh1PBE         1.095                          
TPSSh         1.095   1.094             1.092        
Moller Plesset perturbation MP2   1.094 1.094 1.097 1.093 1.089 1.089 1.092 1.093 1.091   1.089 1.102 1.088   1.100   1.101
MP2=FULL   1.094     1.093 1.087 1.088 1.092         1.101 1.084        
MP3         1.093   1.088                      
MP3=FULL         1.094   1.087                      
MP4         3.365                          
B2PLYP         1.093                 1.088        
B2PLYP=FULLultrafine         1.093                          
Configuration interaction CID         1.090                          
CISD   1.093     1.090 1.085                        
Quadratic configuration interaction QCISD   1.098     1.096 1.090 1.090 1.095         1.104          
QCISD(T)         3.367                          
Coupled Cluster CCD         1.095               1.104          
CCSD         3.364                          
CCSD(T)         3.367 1.091                        

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 1.088 1.091 1.085 1.086 1.083 1.083
density functional B1B95 1.101 1.102        
B3LYP 1.103 1.104 1.097 1.097 1.097 1.097
Moller Plesset perturbation MP2 1.109 1.104 1.101 1.094 1.103 1.103
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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