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Geometry Comparison

C2H5N (Aziridine)


distance is atom 3 (C) to atom 5 (H)

Experimental bond length is 1.083  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.098
PM6 1.095
composite G2 1.076
G3 1.075
G3B3 1.088
G4 1.087
CBS-Q 1.078

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 daug-cc-pVTZ
hartree fock HF 1.084 1.070 1.070 1.070 1.075 1.076 1.076 1.075 1.076 1.076 1.074 1.074 1.083 1.074 1.073 1.081 1.073 1.073
density functional BLYP 1.106 1.090 1.090 1.092 1.096 1.094 1.094 1.092 1.091 1.093     1.102 1.089   1.097    
B1B95 1.096 1.081 1.081 1.082 1.085 1.085 1.085 1.084 1.083 1.084     1.092 1.080   1.088    
B3LYP 1.099 1.083 1.083 1.084 1.088 1.087 1.087 1.085   1.086 1.082 1.083 1.095 1.082   1.091 1.082  
B3LYPultrafine         1.088   1.087             1.082     1.082  
B3PW91   1.084 1.084 1.084 1.088 1.087 1.087 1.086   1.087     1.094 1.084   1.091    
mPW1PW91   1.082   1.082 1.086 1.086 1.085 1.084 1.084 1.085     1.093 1.082   1.089    
M06-2X     1.081   1.086           1.081              
PBEPBE   1.092     1.096 1.095 1.095 1.093 1.093 1.094 1.091   1.102 1.091     1.091  
PBEPBEultrafine         1.096                          
PBE1PBE         1.087                          
HSEh1PBE   1.083     1.087   1.087             1.083        
TPSSh         1.088   1.087     1.087       1.084        
wB97X-D     1.083   1.087   1.086   1.085     1.084 1.086 1.082     1.082  
B97D3   1.089     1.093   1.091   1.089   1.087 1.088   1.087     1.087 1.087
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 daug-cc-pVTZ
Moller Plesset perturbation MP2   1.082 1.082 1.085 1.086 1.081 1.081 1.085 1.084 1.082   1.080 1.094 1.079   1.091    
MP2=FULL   1.081     1.085 1.080 1.079 1.083         1.093          
MP3         1.085   1.081                      
MP3=FULL         1.086   1.080                      
MP4         1.089                          
B2PLYP         1.085                 1.081        
B2PLYP=FULLultrafine         1.085               1.092 1.079     1.079  
Configuration interaction CID         1.082                          
CISD   1.080     1.082 1.077                        
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 daug-cc-pVTZ
Quadratic configuration interaction QCISD   1.086     1.088 1.082 1.082 1.087 1.086       1.096          
QCISD(T)         2.220     1.088                    
Coupled Cluster CCD         1.087               1.095          
CCSD         1.088                          
CCSD(T)         1.089 1.083                        
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 daug-cc-pVTZ

Calculated bond length in Å
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 1.077 1.082 1.073 1.078 1.071 1.071     1.073
density functional B1B95 1.091 1.094              
B3LYP 1.092 1.095 1.086 1.089 1.086 1.086     1.083
PBEPBE                 1.091
Moller Plesset perturbation MP2 1.098 1.095 1.089 1.086 1.091 1.091     1.080
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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