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

Geometry Comparison

OH (Hydroxyl radical)


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

Experimental bond length is 0.970  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical AM1 0.949
PM3 0.937
composite G2 0.958
G3 0.958
G3B3 0.983
G4 0.975
CBS-Q 0.953

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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pCVDZ cc-pCVTZ
hartree fock HF 1.014 0.986 0.986 0.967 0.959 0.955 0.955 0.950 0.951 0.952 0.950 0.951 0.953 0.958 0.951 0.950 0.955 0.952 0.950 0.958 0.951
ROHF 1.014 0.985 0.985 0.967 0.958 0.954 0.954 0.949 0.951 0.952 0.950 0.951 0.953 0.957 0.950 0.950 0.955 0.952 0.950    
density functional LSDA 1.054 1.027 1.027 1.007 0.991 0.988 0.989 0.987 0.984 0.985 0.984 0.984 0.986 0.992 0.984 0.984 0.989 0.986 0.984    
SVWN 1.054 1.027 1.027 1.007 0.991 0.988 0.989 0.987 0.984 0.985 0.984 0.984 0.986 0.993 0.985 0.984 0.990 0.986 0.984    
BLYP 1.068 1.033 1.033 1.011 0.995 0.992 0.992 0.989 0.987 0.988 0.985 0.985 0.988 0.996 0.986 0.985 0.991 0.987 0.985    
B1B95 1.047 1.013 1.013 0.993 0.978 0.976 0.976 0.973 0.972 0.973 0.970 0.970 0.972 0.980 0.970 0.969 0.975 0.971 0.970    
B3LYP 1.051 1.018 1.018 0.997 0.983 0.980 0.980 0.977 0.975 0.976 0.974 0.974 0.977 0.984 0.975 0.974 0.979 0.975 0.974    
B3LYPultrafine 1.051 1.018 1.018 0.997 0.983 0.980 0.980 0.977 0.975 0.976 0.974 0.974 0.977 0.984 0.975 0.974 0.979 0.974 0.974    
B3PW91 1.047 1.013 1.013 0.994 0.980 0.977 0.977 0.974 0.973 0.974 0.972 0.972 0.975 0.981 0.973 0.972 0.977 0.973 0.972    
mPW1PW91 1.043 1.010 1.010 0.991 0.978 0.974 0.975 0.971 0.971 0.971 0.969 0.970 0.972 0.979 0.970 0.969 0.975 0.971 0.970    
M06-2X 1.040 1.012 1.012 0.992 0.979 0.976 0.976 0.973 0.971 0.972 0.971 0.971 0.973 0.979 0.971 0.970 0.976 0.972 0.971    
PBEPBE 1.061 1.029     0.992 0.988 0.988 0.986 0.984 0.985 0.983 0.983 0.986 0.993 0.984 0.983   0.984 0.983    
PBEPBEultrafine 1.061 1.029 1.029 1.007 0.992 0.988 0.988 0.986 0.984 0.985 0.983 0.983 0.986 0.993 0.984 0.983 0.989 0.985 0.983    
PBE1PBE 1.043 1.012 1.012 0.992 0.978 0.975 0.975 0.972 0.971 0.972 0.970 0.970 0.973 0.979 0.971 0.970 0.976 0.972 0.971    
HSEh1PBE 1.043 1.012 1.012 0.992 0.979 0.975 0.975 0.972 0.971 0.972 0.970 0.970 0.973 0.979 0.971 0.970 0.976 0.972 0.971    
TPSSh         0.975   0.974               0.968            
Moller Plesset perturbation MP2 1.033 1.006 1.006 0.991 0.973 0.972 0.973 0.967 0.966 0.967 0.967 0.966 0.971 0.975 0.962 0.966 0.975 0.969 0.967 0.975 0.967
MP2=FULL 1.032 1.006 1.006 0.991 0.973 0.971 0.973 0.967 0.966 0.967 0.966 0.965 0.971 0.975 0.961 0.964 0.975 0.966 0.966 0.974 0.967
ROMP2 1.032 1.006 1.006 0.991 0.979 0.972 0.973 0.967 0.967 0.968 0.967 0.967 0.971 0.975 0.968 0.966 0.975 0.970 0.967    
MP3 1.043 1.009 1.009 0.992 0.981 0.972 0.973 0.968 0.967 0.968 0.966 0.966 0.970 0.976 0.967 0.965 0.975 0.968 0.966    
MP3=FULL         0.974   0.969                            
MP4 1.048 1.013 1.013 0.995 0.983 0.974 0.976 0.972 0.970 0.970 0.970 0.970 0.974 0.978 0.971 0.969 0.979 0.973 0.971    
MP4=FULL 1.048 1.013 1.013 0.995 0.983 0.974 0.975 0.971 0.969 0.970 0.969 0.968 0.974 0.978 0.969 0.968 0.978 0.970 0.969    
Configuration interaction CID 1.052 1.010 1.010 0.993 0.980 0.972 0.972 0.967 0.966 0.966 0.964 0.964 0.969 0.975 0.965 0.963 0.974 0.967 0.964    
CISD 1.051 1.012 1.012 0.995 0.981   0.974 0.969 0.967 0.967 0.966 0.965 0.971 0.976 0.966 0.964 0.975 0.968 0.965    
Quadratic configuration interaction QCISD 1.051 1.014 1.014 0.997 0.984 0.975 0.976 0.971 0.970 0.970 0.969 0.968 0.973 0.979 0.969 0.967 0.978 0.971 0.968    
QCISD(T) 1.051 1.016 1.016 0.998 0.985 0.976 0.977 0.973 0.971 0.972 0.971 0.971 0.975 0.980 0.972 0.970 0.980 0.974 0.971    
QCISD(TQ)   1.016 1.016 0.998 0.986 0.976 0.978 0.973 0.971 0.972 0.971 0.971 0.975 0.980 0.972 0.970 0.980 0.974 0.971    
Coupled Cluster CCD 1.052 1.012 1.012 0.995 0.982 0.974 0.975 0.970 0.968 0.969 0.967 0.966 0.972 0.977 0.968 0.966 0.976 0.963 0.967    
CCSD 1.054 1.014 1.014 0.997 0.984 0.975 0.976 0.972 0.969 0.970 0.968 0.968 0.973 0.978 0.969 0.967 0.978 0.964 0.968    
CCSD=FULL 1.054 1.014 1.014 0.997 0.984 0.974 0.975 0.971 0.969 0.969 0.967 0.966 0.973 0.978 0.967 0.966 0.977 0.967 0.967    
CCSD(T) 1.053 1.016 1.016 0.998 0.985 0.976 0.977 0.973 0.971 0.971 0.971 0.970 0.975 0.980 0.971 0.970 0.980 0.974 0.971 0.980 0.971
CCSD(T)=FULL 1.053 1.016 1.016 0.998 0.985 0.975 0.977 0.972 0.971 0.971 0.970 0.969 0.975 0.979 0.969 0.968 0.979 0.970 0.970 0.979 0.971

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 0.972 0.962 0.970 0.958 0.971 0.971
ROHF 0.972 0.962 0.970 0.958 0.971 0.971
density functional LSDA 1.016 1.000 1.014 0.997 1.012 1.012
SVWN 1.016 1.000 1.014 0.997 1.012 1.012
BLYP 1.016 1.000 1.013 0.996 1.016 1.016
B1B95 0.998 0.983 0.993 0.978 0.996 0.996
B3LYP 1.004 0.988 1.000 0.984 1.002 1.002
B3LYPultrafine 1.004 0.988 1.000 0.984 1.002 1.002
B3PW91 0.999 0.985 0.996 0.981 0.998 0.998
mPW1PW91 0.996 0.982 0.993 0.978 0.995 0.995
M06-2X 0.993 0.979 0.990 0.975 0.996 0.996
PBEPBE 1.012 0.995 1.008 0.992 1.012 1.012
PBEPBEultrafine 1.012 0.995 1.008 0.992 1.012 1.012
PBE1PBE 0.997 0.982 0.994 0.978 0.996 0.996
HSEh1PBE 0.997 0.983 0.994 0.979 0.997 0.997
Moller Plesset perturbation MP2 0.998 0.984 0.995 0.980 0.997 0.998
MP2=FULL 0.998 0.984 0.995 0.980 0.997 0.997
ROMP2 0.999 0.985 0.995 0.980 0.997 0.997
MP3 1.001 0.986 0.997 0.981 0.999 0.999
MP4 1.004 0.989 1.000 0.984 1.001 1.001
MP4=FULL 1.004 0.989 1.000 0.984 1.001 1.001
Configuration interaction CID 1.001 0.985 0.997 0.981 0.999 0.999
CISD 1.003 0.986 0.999 0.982 1.001 1.001
Quadratic configuration interaction QCISD 1.005 0.989 1.002 0.985 1.003 1.003
QCISD(T) 1.006 0.990 1.003 0.986 1.004 1.004
QCISD(TQ) 1.006 0.991 1.003 0.986 1.004 1.004
Coupled Cluster CCD 1.003 0.988 0.999 0.983 1.001 1.001
CCSD 1.005 0.989 1.001 0.984 1.003 1.003
CCSD=FULL 1.005 0.989 1.001 0.984 1.003 1.003
CCSD(T) 1.005 0.990 1.003 0.986 1.004 1.004
CCSD(T)=FULL 1.005 0.990 1.003 0.986 1.004 1.004
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
Please use the error report form to report problems.