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

Geometry Comparison

C2H5N (Aziridine)


distance is atom 3 (C) to atom 6 (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 1.098
PM6 1.090
composite G2 1.077
G3 1.077
G3B3 1.089
G4 1.088
CBS-Q 1.080

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 1.084 1.073 1.073 1.074 1.077 1.078 1.078 1.077 1.078 1.077 1.075 1.076 1.084 1.075 1.074 1.082 1.075
density functional LSDA 1.099 1.096 1.096 1.097 1.098 1.098 1.098 1.097 1.096 1.096     1.105 1.093   1.101  
SVWN   1.096     1.098   1.098                    
BLYP 1.107 1.093 1.093 1.095 1.097 1.095 1.096 1.094 1.093 1.094     1.103 1.090   1.098  
B1B95 1.097 1.084 1.084 1.086 1.086 1.087 1.087 1.085 1.085 1.085     1.093 1.081   1.089  
B3LYP 1.099 1.086 1.086 1.087 1.089 1.088 1.088 1.087   1.087 1.083 1.085 1.096 1.083   1.092 1.083
B3LYPultrafine         1.089   1.088             1.083     1.084
B3PW91   1.087 1.087 1.088 1.089 1.089 1.089 1.088   1.087     1.095 1.085   1.092  
mPW1PW91   1.085   1.086 1.088 1.087 1.087 1.086 1.086 1.086     1.094 1.083   1.090  
M06-2X         1.087                        
PBEPBE   1.095     1.097 1.096 1.097 1.095 1.095 1.095 1.092   1.103 1.092     1.092
PBEPBEultrafine         1.097                        
PBE1PBE         1.089                        
HSEh1PBE         1.089                        
TPSSh         1.089   1.089             1.085      
Moller Plesset perturbation MP2   1.085 1.085 1.089 1.087 1.082 1.083 1.086 1.086 1.083   1.082 1.095 1.080   1.093  
MP2=FULL   1.085     1.087 1.081 1.082 1.085         1.094        
MP3         1.087   1.082                    
MP3=FULL         1.088   1.081                    
MP4         1.091                        
B2PLYP         1.087                 1.082      
B2PLYP=FULLultrafine         1.087                        
Configuration interaction CID         1.084                        
CISD   1.084     1.084 1.079                      
Quadratic configuration interaction QCISD   1.089     1.090 1.084 1.084 1.089 1.088       1.097        
QCISD(T)         2.238     1.090                  
Coupled Cluster CCD         1.089               1.097        
CCSD         1.089                        
CCSD(T)         1.091 1.085                      

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 1.080 1.084 1.077 1.079 1.074 1.074
density functional B1B95 1.095 1.096        
B3LYP 1.096 1.097 1.090 1.091 1.089 1.089
Moller Plesset perturbation MP2 1.102 1.097 1.093 1.088 1.095 1.095
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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