return to home page

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

Geometry Comparison

CH3CH2NH2 (Ethylamine)


distance is atom 2 (C) to atom 7 (H)

Experimental bond length is 1.107  Å

original data displayed. press to display differences
differences displayed. press to display original data
Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.108
PM6 1.111
composite G2 2.471
G3 2.471
G3B3 1.097
CBS-Q 2.475
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
hartree fock HF 1.091 1.083 1.083 1.084 1.085 1.086 1.086 1.085 1.086 1.087 1.084 1.085 1.093 1.084 1.084 1.091 1.084
density functional LSDA 1.107 1.107 1.107 1.108 1.107 1.107 1.107 1.105 1.105 1.107     1.114 1.103   1.110  
SVWN   1.107     1.107   1.106                    
BLYP 1.114 1.103 1.103 1.105 1.105 1.104 1.104 1.102 1.102 1.104     1.112 1.099   1.107  
B1B95 1.104 1.094 1.094 1.095 1.095 1.095 1.095 1.094 1.093 1.095     1.102 1.090   1.097  
B3LYP 1.106 1.096 1.096 1.097 1.097 1.097 1.097 1.095   1.097 1.093 1.094 1.105 1.092   1.100 1.092
B3LYPultrafine         1.097   1.097                    
B3PW91   1.097 1.097 1.098 1.098 1.097 1.097 1.096   1.097     1.104 1.094   1.101  
mPW1PW91   1.095 1.095 1.096 1.096 1.095 1.095 1.094 1.094 1.096     1.102 1.092   1.099  
M06-2X         1.096                        
PBEPBE   1.105     1.106 1.106 1.105 1.104 1.103 1.105 1.102   1.112 1.102     1.101
PBEPBEultrafine         1.106                        
HSEh1PBE         1.097                        
Moller Plesset perturbation MP2FC   1.095 1.095 1.099 1.095 1.091 1.091 1.094 1.095     1.091 1.105 1.090   1.102  
MP2FU   1.095 1.095 1.099 1.095 1.090 1.090 1.094         1.104 1.086      
MP3         1.096                        
MP4   1.099     1.099                        
B2PLYP         1.095   1.094                    
Configuration interaction CID   1.093 1.093 1.097 1.092 1.087 1.087 1.091         1.100        
CISD   1.094 1.094 1.097 1.092 1.087 1.087 1.091         1.100        
Quadratic configuration interaction QCISD   1.099 1.099 1.103 1.098 1.093 1.093 1.098 1.097       1.107        
QCISD(T)         1.100                        
Coupled Cluster CCD   1.099 1.099 1.103 1.098 1.092 1.092 1.097         1.106        
CCSD         1.098                        
CCSD(T)         1.100                        
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 1.089 1.091 1.086 1.087 1.083 1.083
density functional B1B95 1.103 1.103        
B3LYP 1.105 1.105 1.099 1.099 1.098 1.098
Moller Plesset perturbation MP2FC 1.111 1.105 1.103 1.096 1.104 1.104
Values that are outliers may reflect different atom numbering for different levels of theory.
Please use the error report form to report problems.