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

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
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
density functional LSDA 1.099 1.093 1.093 1.094 1.097 1.097 1.096 1.095 1.094 1.096     1.104 1.092   1.100  
SVWN   1.093     1.097   1.096                    
BLYP 1.106 1.090 1.090 1.092 1.095 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         1.086                        
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         1.087                        
TPSSh         1.088   1.087             1.084      
Moller Plesset perturbation MP2   1.082 1.082 1.085 1.085 1.081 1.081 1.084 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                        
Configuration interaction CID         1.082                        
CISD   1.080     1.082 1.077                      
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                      

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 1.077 1.082 1.073 1.078 1.071 1.071
density functional B1B95 1.091 1.094        
B3LYP 1.092 1.095 1.086 1.089 1.086 1.086
Moller Plesset perturbation MP2 1.098 1.095 1.089 1.086 1.091 1.091
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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