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Geometry Comparison

NH (Imidogen)


distance is atom 1 (N) to atom 2 (H)

Experimental bond length is 1.034  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical AM1 0.987
PM3 0.974
PM6 0.998
composite G2 1.020
G3 1.020
G3B3 1.046
G3MP2 1.024
G4 1.043
CBS-Q 1.018

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 aug-cc-pVQZ daug-cc-pVTZ
hartree fock HF 1.079 1.041 1.041 1.028 1.020 1.020 1.019 1.017 1.019 1.018 1.020 1.018 1.027 1.017 1.016 1.024 1.017 1.016 1.017
ROHF   1.044 1.044   1.021 1.022 1.021 1.018         1.029 1.018          
density functional LSDA 1.119 1.087 1.087 1.072 1.058 1.056 1.055 1.055 1.054 1.053     1.064 1.052   1.059 1.052    
BLYP 1.131 1.089 1.089 1.073 1.056 1.057 1.055 1.055 1.054 1.054     1.066 1.050   1.059      
B1B95 1.110 1.069 1.069 1.055 1.042 1.041 1.040 1.039 1.039 1.039     1.049 1.037 1.035 1.043 1.036 1.035  
B3LYP 1.115 1.073 1.073 1.059 1.046 1.045 1.043 1.042 1.042 1.042 1.040 1.041 1.053 1.039 1.038 1.046 1.039 1.038  
B3LYPultrafine         1.046                       1.039    
B3PW91 1.112 1.071 1.071 1.057 1.044 1.043 1.042 1.041 1.041 1.041     1.051 1.039   1.047      
mPW1PW91 1.108 1.067 1.067 1.053 1.041 1.040 1.039 1.038 1.039 1.038     1.048 1.037   1.044      
M06-2X     1.067   1.041           1.035                
PBEPBE 1.125 1.087 1.087 1.071 1.057 1.055 1.054 1.054 1.053 1.053 1.050   1.064 1.051 1.050 1.057 1.050 1.050  
PBEPBEultrafine         1.057                            
PBE1PBE         1.043                            
HSEh1PBE   1.069     1.043   1.040             1.037          
TPSSh         1.047   1.045     1.042       1.042          
wB97X-D     1.060   1.041   1.039   1.038     1.037 1.039 1.036     1.036    
B97D3   1.072     1.051   1.048   1.047   1.044 1.048   1.045     1.046   1.046
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 aug-cc-pVQZ daug-cc-pVTZ
Moller Plesset perturbation MP2 1.099 1.063 1.063 1.052 1.038 1.033 1.033 1.032 1.033 1.032   1.032 1.044 1.030 1.029 1.042 1.031 1.030  
MP2=FULL 1.099 1.063 1.063 1.052 1.037 1.032 1.033 1.032 1.033 1.031     1.043 1.028 1.027 1.041 1.026    
MP3         1.042   1.036                        
MP3=FULL         1.042   1.035                        
MP4   1.072     1.045     1.040 1.039         1.037          
B2PLYP         1.041   1.040             1.034          
B2PLYP=FULL   1.061     1.041   1.039                        
B2PLYP=FULLultrafine         1.041               1.047 1.033     1.033    
Configuration interaction CID   1.067 1.067 1.055 1.040     1.034           1.033          
CISD   1.068 1.068 1.056 1.041     1.035           1.035          
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 aug-cc-pVQZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   1.073 1.073 1.060 1.045 1.038 1.038 1.039 1.039 1.036     1.050 1.034          
QCISD(T)         1.046 1.044 1.043 1.043         1.052 1.036   1.048 1.037    
Coupled Cluster CCD   1.071 1.071 1.058 1.044 1.037 1.036 1.037 1.037 1.035     1.049 1.033   1.045 1.033    
CCSD         1.044 1.042 1.041 1.041         1.054 1.037          
CCSD(T)   1.076     1.046 1.044 1.043 1.043 1.044   1.039   1.052 1.036 1.034 1.048 1.037 1.035  
CCSD(T)=FULL         1.119                   1.032     1.033  
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 aug-cc-pVQZ 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 1.035 1.025 1.036 1.023 1.034 1.034     1.016
density functional B1B95 1.064 1.050              
B3LYP 1.067 1.053 1.066 1.050 1.066 1.066     1.038
PBEPBE                 1.048
Moller Plesset perturbation MP2 1.061 1.045 1.060 1.041 1.061 1.061     1.030
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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