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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

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.108
composite G2 2.471
G3 2.471
G3B3 1.097
G4 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             1.092     1.092
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                        
PBE1PBE         1.097                        
HSEh1PBE         1.097                        
TPSSh         1.097   1.096             1.094      
Moller Plesset perturbation MP2   1.095 1.095 1.099 1.094 1.091 1.091 1.094 1.095     1.091 1.105 1.090   1.102  
MP2=FULL   1.095 1.095 1.099 1.094 1.090 1.090 1.094         1.104 1.086      
MP3         1.096   1.090                    
MP3=FULL         1.095   1.089                    
MP4   1.099     1.099                        
B2PLYP         1.095                 1.091      
B2PLYP=FULLultrafine         1.095                        
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 MP2 1.111 1.105 1.103 1.096 1.104 1.104
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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