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Average Bond Length Differences by Model Chemistry

The following tables list the average bond length differences (theory - experiment) for various model chemistries. Only averages with more than 100 bond lengths are displayed.
Bond lengths in Å.
Click on an entry for the list of molecules and bonds.
Methods with predefined basis sets
semi-empirical PM3 -0.017
composite G2 -0.001
G3 0.007
G3B3 0.011
G3MP2 -0.003
G4 0.003
CBS-Q 0.011

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 cc-pV(T+d)Z daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 0.014 0.038 0.004 0.029 -0.005 -0.006 0.001 -0.006 -0.007 -0.011 -0.013 -0.002 -0.001 -0.012 -0.011 -0.001 -0.008 -0.011 -0.009 -0.001 -0.011
ROHF   0.051 0.010   0.001 0.000 0.003 -0.001         0.003 -0.005              
density functional LSDA 0.027 0.034 0.012 0.050 0.008 0.007 0.009 0.005 0.004 -0.003   0.011 0.014 0.001   0.014 0.005        
BLYP 0.050 0.061 0.035 0.060 0.023 0.025 0.029 0.026 0.024 0.018 0.016 0.033 0.031 0.020   0.029 0.020     0.028 0.017
B1B95 0.026 0.016 0.010 0.035 0.003 0.003 0.004 0.002 0.001 -0.004 -0.005 0.008 0.008 -0.004   0.007 -0.002       -0.003
B3LYP 0.036 0.043 0.017 0.044 0.012 0.010 0.013 0.010 0.011 0.003 0.001 0.013 0.016 0.004 0.003 0.017 0.005 0.004 0.011 0.015 0.004
B3LYPultrafine   0.047     0.012 0.012 0.012 0.011   0.006 0.002 0.016 0.019 0.004   0.018 0.003     0.015 0.004
B3PW91 0.029 0.041 0.016 0.040 0.007 0.006 0.010 0.006 0.007 -0.000 -0.000 0.013 0.012 0.002   0.011 0.001     0.012 0.001
mPW1PW91 0.020 0.037 0.016 0.036 0.005 0.004 0.006 0.002 0.002 -0.002 -0.003 0.010 0.009 -0.001   0.009 0.001     0.009 -0.001
M06-2X 0.016 0.042 0.009 0.039 0.002 0.004 0.006 0.003 0.002 -0.003 -0.005 0.007 0.010 -0.003   0.010 -0.002     0.005 -0.005
PBEPBE 0.044 0.054 0.032 0.061 0.020 0.019 0.022 0.018 0.017 0.011 0.009 0.026 0.024 0.013   0.029 0.015     0.023 0.012
PBEPBEultrafine   0.056     0.019 0.020 0.022 0.020   0.014 0.010 0.023 0.027 0.015   0.027 0.016     0.023 0.012
PBE1PBE 0.027 0.018 0.015 0.045 0.004 0.009 0.009 0.006 0.005 0.001 -0.003 0.010 0.013 0.001   0.013 0.002     0.009 -0.001
HSEh1PBE 0.024 0.045 0.015 0.046 0.005 0.008 0.005 0.007 0.006 0.001 -0.002 0.011 0.014 0.008   0.014 0.002     0.010 -0.000
TPSSh 0.040 0.051 0.025 0.049 0.009 0.013 0.011 0.012 0.010 0.004 0.003 0.016 0.019 0.004 0.003 0.018 0.007 0.004   0.015 0.005
wB97X-D 0.031 0.042 0.011 0.040 0.004 0.006 0.005 0.004 0.002 -0.001 -0.005 0.006 0.006 -0.002 -0.005 0.011 -0.002 -0.003   0.010 -0.001
B97D3 0.045 0.042 0.033 0.056 0.016 0.021 0.017 0.018 0.013 0.014 0.007 0.021 0.024 0.009 0.010 0.024 0.012 0.011   0.023 0.012
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 cc-pV(T+d)Z daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 0.024 0.051 0.021 0.055 0.030 0.006 0.011 0.025 0.006 0.012 -0.001 0.010 0.016 0.000 0.001 0.021 0.010 0.000 0.002 0.018 0.002
MP2=FULL 0.025 0.054 0.024 0.061 0.008 0.005 0.009 0.006 0.006 0.009 -0.005 0.012 0.016 -0.004 -0.008 0.022 0.013 -0.015 -0.004 0.015 -0.004
MP3         0.008   0.004       -0.005 0.008 0.016 -0.001              
MP3=FULL   0.053 0.020 0.055 0.006 0.005 0.004 0.003 -0.000 -0.006 -0.008 0.007 0.014 -0.007   0.012 -0.009        
MP4   0.070     0.027     0.015 0.016   0.009 0.018 0.028 0.012   0.029 0.010        
MP4=FULL   0.069     0.020       0.014   0.006   0.026 0.005   0.026 0.002        
B2PLYP 0.028 0.050 0.019 0.050 0.008 0.011 0.014 0.010 0.009 0.003 0.001 0.013 0.018 0.003   0.019 0.004     0.016 0.003
B2PLYP=FULL 0.028 0.047 0.019 0.050 0.012 0.010 0.012 0.009 0.009 0.002 -0.000 0.013 0.017 0.003   0.017 0.003     0.015 0.001
B2PLYP=FULLultrafine 0.033 0.052 0.018 0.052 0.008 0.010 0.013 0.009 0.008 0.003 -0.000 0.013 0.017 0.002   0.017 0.002     0.015 0.001
Configuration interaction CID   0.049 0.018 0.054 0.003     0.002     -0.009   0.011 -0.006              
CISD   0.053 0.022 0.058 0.005     0.004     -0.008   0.012 -0.005              
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 cc-pV(T+d)Z daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   0.064 0.030 0.065 0.014 0.013 0.014 0.011 0.009 0.003 0.001 0.016 0.021 0.004   0.025 0.003        
QCISD(T)         0.029     0.017     0.004 0.018 0.026 0.008   0.029 0.010        
QCISD(T)=FULL         0.017   0.011           0.021 -0.001 -0.006 0.021 -0.001 -0.018      
Coupled Cluster CCD   0.056 0.024 0.058 0.011 0.008 0.012 0.008 0.006 -0.000 -0.003 0.011 0.017 0.000   0.021 0.001        
CCSD         0.022 0.011 0.012 0.022 0.008 0.001 0.000 0.014 0.022 0.001 0.000 0.022 0.002 -0.001      
CCSD=FULL         0.013         -0.004 -0.003 0.012 0.019 -0.004 -0.010 0.019 -0.005 -0.023      
CCSD(T)         0.018 0.012 0.017 0.017 0.013 0.008 0.006 0.018 0.026 0.008 0.004 0.029 0.011 0.004      
CCSD(T)=FULL         0.019           0.001 0.016 0.025 0.003 -0.005 0.025 0.000 -0.018      
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 cc-pV(T+d)Z daug-cc-pVDZ daug-cc-pVTZ

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 0.041 0.004 0.036 -0.002 0.033 0.032     -0.009
density functional BLYP                 0.022
B1B95 0.046 0.017             -0.000
B3LYP 0.060 0.024 0.055 0.018 0.051 0.047     0.004
B3LYPultrafine                 0.008
B3PW91                 0.004
mPW1PW91                 0.001
M06-2X                 -0.000
PBEPBE                 0.010
PBEPBEultrafine                 0.016
PBE1PBE                 0.002
HSEh1PBE                 0.002
TPSSh                 0.008
wB97X-D 0.056 0.017 0.050 0.011 0.048 0.042     0.000
B97D3                 0.016
Moller Plesset perturbation MP2 0.070 0.024 0.064 0.016 0.060 0.059     0.001
MP2=FULL                 0.000
MP3                 0.001
MP3=FULL                 -0.003
MP4=FULL                 0.011
B2PLYP                 0.006
B2PLYP=FULL                 0.005
B2PLYP=FULLultrafine                 0.005
Configuration interaction CID                 -0.004
CISD                 -0.003
Quadratic configuration interaction QCISD                 0.006
QCISD(T)                 0.009
QCISD(T)=FULL                 0.004
Coupled Cluster CCD                 0.003
CCSD                 0.006
CCSD=FULL                 0.001
CCSD(T)                 0.010
CCSD(T)=FULL                 0.006
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.