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Geometry Comparison

C3H4N2 (1H-Pyrazole)


distance is atom 5 (H) to atom 6 (C)

Experimental bond length is 1.083  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.088
PM6 1.020
composite G3 1.071
G3B3 1.082
G4 1.081
CBS-Q 1.074

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 aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF 1.081 1.064 1.064 1.065 1.071 1.071 1.071 1.071 1.071 1.071 1.070 1.044 1.078 1.069 1.077 1.069 1.069
density functional BLYP 1.104 1.084 1.084 1.086 1.090 1.088 1.088 1.087 1.086 1.087     1.095 1.083 1.093    
B1B95 1.094 1.075 1.075 1.076 1.080 1.080 1.080 1.080 1.079 1.079     1.087 1.076 1.084    
B3LYP 1.096 1.077 1.077 1.078 1.082 1.082 1.081 1.081   1.080 1.078 1.043 1.088 1.077   1.077  
B3LYPultrafine         1.082   1.081             1.078   1.078  
B3PW91   1.077 1.077 1.078 1.083 1.082 1.082 1.081   1.081     1.088 1.079 1.086    
mPW1PW91   1.076   1.076 1.081 1.080 1.080 1.080 1.079 1.079     1.087   1.085    
M06-2X     1.076   1.044           2.120            
PBEPBE   1.086     1.090 1.090 1.089 1.089 1.088 1.088 1.086   1.096 1.086      
PBEPBEultrafine         1.091                        
PBE1PBE         1.082                        
HSEh1PBE   1.039         1.044             1.045      
TPSSh         1.083   1.082     1.080       1.079      
wB97X-D     1.075   1.081   1.081   1.079     1.078 1.081 1.077   1.077  
B97D3   1.081     1.086   1.085   1.084   1.082 1.082   1.082   1.081  
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 aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2   1.078 1.078 1.082 1.082 1.077 1.078 1.082 1.081 1.078   1.042 1.090        
MP2=FULL         1.082 1.076 1.076 1.081                  
MP3         1.081   1.076                    
MP3=FULL         1.082   1.075                    
B2PLYP                           1.076      
B2PLYP=FULLultrafine         2.132               2.133 2.121   2.122  
Configuration interaction CID         1.076                        
CISD         1.076                        
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 aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   1.082     1.084       1.082                
Coupled Cluster CCD         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 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 1.071 1.077 1.068 1.074 1.065 1.065     1.068
density functional B1B95 1.086 1.090              
B3LYP 1.087 1.091 1.081 1.085 1.080 1.080     1.077
PBEPBE                 1.086
Moller Plesset perturbation MP2 1.093 1.091 1.086 1.083 1.086 1.086     1.076
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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