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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 AM1 -0.017
PM3 -0.019
PM6 -0.007
composite G2 -0.003
G3 -0.005
G3B3 0.012
G3MP2 -0.005
G4 0.004
CBS-Q -0.003

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 0.012 0.037 0.003 0.028 -0.006 -0.006 -0.001 -0.007 -0.007 -0.011 -0.013 -0.003 -0.001 -0.012 -0.011 -0.001 -0.008 -0.011 -0.009 0.000 -0.011
ROHF   0.038 0.008   0.000 -0.001 0.002 -0.002         0.002 -0.005              
density functional LSDA 0.027 0.032 0.012 0.049 0.007 0.006 0.009 0.005 0.004 -0.003   0.010 0.014 0.000   0.013 0.004        
BLYP 0.048 0.061 0.035 0.060 0.025 0.025 0.029 0.026 0.024 0.018 0.019 0.033 0.031 0.020   0.031 0.023     0.035 0.022
B1B95 0.025 0.016 0.010 0.035 0.002 0.003 0.004 0.002 0.001 -0.004 -0.005 0.007 0.008 -0.004   0.007 -0.002     0.009 -0.002
B3LYP 0.034 0.043 0.017 0.043 0.012 0.010 0.013 0.010 0.011 0.003 0.002 0.013 0.016 0.004 0.004 0.017 0.005 0.005 0.011 0.019 0.007
B3LYPultrafine   0.048     0.012 0.012 0.012 0.012   0.004 0.004 0.016 0.019 0.005   0.019 0.004     0.019 0.007
B3PW91 0.028 0.040 0.016 0.039 0.007 0.006 0.010 0.006 0.007 -0.000 -0.000 0.013 0.012 0.002   0.012 0.002     0.016 0.003
mPW1PW91 0.021 0.037 0.015 0.035 0.005 0.004 0.006 0.002 0.002 -0.003 -0.003 0.009 0.009 -0.001   0.010 0.001     0.012 0.000
M06-2X 0.016 0.041 0.009 0.039 0.002 0.004 0.005 0.003 0.002 -0.003 -0.006 0.007 0.010 -0.002   0.010 -0.002     0.009 -0.002
PBEPBE 0.042 0.054 0.032 0.060 0.020 0.019 0.021 0.018 0.017 0.011 0.012 0.026 0.024 0.013   0.029 0.016     0.028 0.016
PBEPBEultrafine   0.058     0.019 0.021 0.023 0.021   0.013 0.012 0.024 0.028 0.016   0.028 0.017     0.028 0.016
PBE1PBE 0.026 0.014 0.014 0.045 0.004 0.008 0.008 0.006 0.005 -0.000 -0.003 0.010 0.013 0.001   0.013 0.002     0.013 0.001
HSEh1PBE 0.024 0.044 0.014 0.045 0.005 0.007 0.005 0.006 0.006 0.000 -0.002 0.010 0.014 0.008   0.014 0.002     0.013 0.001
TPSSh 0.033 0.051 0.023 0.049 0.010 0.013 0.012 0.012 0.011 0.005 0.003 0.016 0.019 0.005 0.004 0.019 0.007 0.004   0.019 0.007
wB97X-D 0.023 0.043 0.011 0.043 0.005 0.005 0.006 0.004 0.003 -0.003 -0.005 0.007 0.008 -0.001 -0.004 0.012 -0.001 -0.003   0.012 -0.000
B97D3 0.043 0.047 0.033 0.063 0.018 0.022 0.019 0.022 0.015 0.013 0.010 0.021 0.028 0.012 0.013 0.027 0.013 0.013   0.028 0.015
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 0.050 0.021 0.054 0.030 0.006 0.010 0.025 0.006 0.011 0.000 0.010 0.016 0.001 0.000 0.021 0.009 -0.000 0.002 0.021 0.002
MP2=FULL 0.025 0.053 0.023 0.060 0.008 0.005 0.008 0.006 0.006 0.007 -0.004 0.012 0.016 -0.004 -0.008 0.022 0.011 -0.014 -0.004 0.019 -0.005
MP3         0.008   0.005       -0.006 0.007 0.015 -0.001              
MP3=FULL   0.052 0.018 0.055 0.007 0.003 0.005 0.001 -0.001 -0.008 -0.010 0.006 0.013 -0.007   0.011 -0.010        
MP4   0.069     0.026     0.015 0.016   0.007 0.018 0.027 0.011   0.028 0.011        
MP4=FULL   0.068     0.020       0.013   0.004   0.026 0.005   0.026 0.002        
B2PLYP 0.026 0.051 0.019 0.052 0.009 0.011 0.013 0.011 0.010 0.003 0.002 0.013 0.019 0.004   0.019 0.004     0.020 0.005
B2PLYP=FULL 0.026 0.049 0.018 0.052 0.012 0.010 0.012 0.010 0.009 0.001 0.001 0.013 0.018 0.003   0.019 0.003     0.019 0.003
B2PLYP=FULLultrafine 0.028 0.055 0.018 0.057 0.009 0.010 0.013 0.010 0.009 0.001 0.001 0.014 0.018 0.003   0.019 0.003     0.019 0.003
Configuration interaction CID   0.048 0.016 0.052 0.003     0.001     -0.009   0.010 -0.008           0.012 -0.007
CISD   0.052 0.020 0.056 0.005     0.003     -0.007   0.012 -0.007           0.014 -0.007
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   0.063 0.028 0.063 0.014 0.012 0.013 0.011 0.009 0.003 0.001 0.014 0.020 0.003   0.024 0.003     0.025 0.003
QCISD(T)         0.028     0.017     0.005 0.017 0.025 0.007   0.029 0.009     0.029 0.007
QCISD(T)=FULL         0.016   0.012       -0.000   0.022 0.000 -0.005 0.023 0.000 -0.014   0.025 -0.000
Coupled Cluster CCD   0.055 0.023 0.057 0.011 0.007 0.011 0.008 0.006 -0.001 -0.002 0.009 0.016 -0.000   0.020 0.001     0.019 -0.000
CCSD         0.021 0.010 0.012 0.020 0.009 0.000 0.001 0.012 0.021 0.001 -0.001 0.022 0.002 -0.002   0.023 0.002
CCSD=FULL         0.012         -0.005 -0.004 0.011 0.019 -0.004 -0.010 0.019 -0.005 -0.020   0.021 -0.006
CCSD(T)         0.018 0.012 0.017 0.017 0.013 0.005 0.006 0.017 0.026 0.008 0.003 0.028 0.010 0.003   0.027 0.006
CCSD(T)=FULL         0.017           0.001 0.016 0.024 0.002 -0.005 0.025 0.000 -0.015   0.024 -0.001
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 0.040 0.003 0.035 -0.002 0.032 0.032     -0.010
density functional BLYP                 0.021
B1B95 0.046 0.018             -0.005
B3LYP 0.060 0.024 0.055 0.018 0.050 0.047     0.004
B3LYPultrafine                 0.005
B3PW91                 0.001
mPW1PW91                 -0.003
M06-2X                 -0.004
PBEPBE                 0.011
PBEPBEultrafine                 0.014
PBE1PBE                 -0.002
HSEh1PBE                 -0.001
TPSSh                 0.004
wB97X-D 0.058 0.017 0.053 0.012 0.050 0.046     -0.004
B97D3                 0.014
Moller Plesset perturbation MP2 0.070 0.023 0.064 0.016 0.060 0.058     0.001
MP2=FULL                 -0.005
MP3                 -0.006
MP3=FULL                 -0.009
MP4                 0.007
MP4=FULL                 0.005
B2PLYP                 0.003
B2PLYP=FULL                 0.002
B2PLYP=FULLultrafine                 0.002
Configuration interaction CID                 -0.011
CISD                 -0.009
Quadratic configuration interaction QCISD                 -0.001
QCISD(T)                 0.003
QCISD(T)=FULL                 -0.001
Coupled Cluster CCD                 -0.004
CCSD                 -0.000
CCSD=FULL                 -0.004
CCSD(T)                 0.003
CCSD(T)=FULL                 0.001
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.