return to home page

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

Geometry Comparison

H2O (Water)


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

Experimental bond length is 0.958  Å

Display Options
Switch to bar chart display
Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 0.951
composite G2 0.947
G3 0.947
G3B3 0.969
G4 0.960
CBS-Q 0.942

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 Sadlej_pVTZ
hartree fock HF 0.989 0.967 0.967 0.950 0.947 0.943 0.943 0.939 0.941 0.941 0.940 0.940 0.942 0.946 0.941 0.940 0.944 0.941 0.940     0.945
density functional LSDA 1.030 1.003 1.003 0.983 0.975 0.972 0.973 0.970 0.969 0.969 0.969 0.969   0.976 0.969 0.969 0.973 0.970 0.969      
SVWN 1.030 1.003 1.003 0.983 0.975 0.972 0.973 0.970 0.969 0.969 0.969 0.969   0.976 0.969 0.969 0.973 0.970 0.969      
BLYP 1.044 1.012 1.012 0.989 0.980 0.976 0.976 0.974 0.972 0.973 0.971 0.971   0.980 0.972 0.970 0.975 0.972 0.971      
B1B95 1.022 0.991 0.991 0.972 0.964 0.961 0.961 0.959 0.959 0.959 0.956 0.957   0.965 0.957 0.956 0.960 0.957 0.956      
B3LYP 1.027 0.997 0.997 0.976 0.969 0.965 0.965 0.962   0.962 0.961 0.961 0.962 0.969 0.961 0.960 0.965 0.962 0.961     0.967
B3LYPultrafine 1.027 0.997 0.997 0.976 0.969 0.965 0.965 0.962 0.962 0.962 0.961 0.961   0.969 0.961 0.960 0.965 0.962 0.961      
B3PW91   0.992 0.992 0.973 0.966 0.963 0.963 0.960   0.960 0.959 0.959   0.966 0.960 0.959 0.963 0.960 0.959      
mPW1PW91   0.990   0.970 0.964 0.960 0.960 0.958 0.958 0.958 0.957 0.957   0.964 0.957 0.957 0.961 0.958 0.957      
M06-2X 1.016 0.991 0.991 0.971 0.966 0.962 0.962 0.960 0.959 0.959 0.958 0.959   0.965 0.959 0.958 0.962 0.959 0.959      
PBEPBE   1.008     0.977 0.973 0.973 0.971 0.970 0.970 0.969     0.977 0.970 0.969   0.970 0.969     0.975
PBEPBEultrafine 1.037 1.008 1.008 0.986 0.977 0.973 0.973 0.971 0.970 0.970 0.969 0.969   0.977 0.970 0.969 0.973 0.970 0.969      
PBE1PBE 1.019 0.991 0.991 0.971 0.965 0.961 0.961 0.958 0.959 0.959 0.958 0.958   0.965 0.958 0.958 0.962 0.959 0.958      
HSEh1PBE 1.020 0.991 0.991 0.971 0.965 0.961 0.961 0.958 0.959 0.959 0.958 0.958   0.965 0.958 0.957 0.962 0.959 0.958      
TPSSh         0.972   0.968               0.965              
Moller Plesset perturbation MP2   0.989 0.989 0.975 0.969 0.961 0.963 0.957 0.958 0.958 0.959 0.959 0.961 0.965 0.959 0.958 0.966 0.961 0.959 0.965 0.959 0.969
MP2=FULL 1.014 0.989 0.989 0.975 0.969 0.961 0.963 0.956   0.957 0.958 0.957   0.964 0.958 0.956 0.965 0.959 0.958 0.964 0.958  
MP3 1.022 0.988 0.988 0.972 0.967 0.959 0.959 0.954 0.955 0.955 0.954 0.954   0.962 0.955 0.953 0.962 0.956 0.954      
MP3=FULL         0.967   0.958                              
MP4 1.026 0.993 0.993 0.976 0.970 0.961 0.963 0.959 0.959 0.958 0.960 0.960   0.966 0.960 0.959 0.967 0.963 0.960      
B2PLYP                             0.957              
B2PLYP=FULLultrafine         0.967                                  
Configuration interaction CID 1.026 0.988 0.988 0.972 0.966 0.957 0.958 0.953 0.954 0.953 0.952 0.952   0.961 0.953 0.951 0.960 0.954 0.952      
CISD 1.026 0.990 0.990 0.973 0.966   0.959 0.954 0.954 0.954 0.953 0.953   0.962 0.954 0.952 0.961 0.955 0.952      
Quadratic configuration interaction QCISD 1.028 0.993 0.993 0.976 0.970 0.961 0.962 0.957 0.957 0.957 0.957 0.957   0.965 0.957 0.956 0.965 0.959 0.957      
QCISD(T) 1.029 0.994 0.994 0.977 0.971 0.962 0.963 0.959 0.959 0.958 0.959 0.959   0.966 0.960 0.958 0.967 0.962 0.959      
QCISD(TQ) 1.028 0.994 0.994 0.977 0.971 0.962 0.964 0.959 0.959 0.959 0.959 0.959   0.967 0.959 0.958 0.967 0.962 0.959      
Coupled Cluster CCD 1.028 0.991 0.991 0.975 0.969 0.960 0.961 0.956 0.956 0.957 0.956 0.956   0.964 0.956 0.955 0.963 0.958 0.955      
CCSD 1.028 0.993 0.993 0.976 0.970 0.961 0.962 0.957 0.957 0.957 0.957 0.957   0.965 0.957 0.955 0.965 0.959 0.956      
CCSD=FULL 1.028 0.993 0.993 0.976 0.969 0.960 0.961 0.957 0.957 0.956 0.956 0.955   0.964 0.956 0.954 0.964 0.956 0.955      
CCSD(T) 1.029 0.994 0.994 0.977 0.971 0.962 0.963   0.959 0.958 0.959 0.959   0.966 0.959 0.958 0.966 0.962 0.959 0.966 0.959  
CCSD(T)=FULL 1.029 0.994 0.994 0.977 0.971 0.961 0.963 0.958 0.958 0.957 0.958 0.957   0.966 0.958 0.956 0.966 0.959 0.957 0.966 0.958  

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 0.956 0.951 0.951 0.947 0.951 0.951
density functional LSDA 0.994 0.984 0.989 0.980 0.984 0.983
SVWN 0.994 0.984 0.989 0.980 0.984 0.983
BLYP 0.995 0.984 0.989 0.979 0.989 0.989
B1B95 0.977 0.968 0.970 0.962 0.971 0.971
B3LYP 0.983 0.974 0.977 0.969 0.977 0.977
B3LYPultrafine 0.983 0.974 0.977 0.969 0.977 0.977
B3PW91 0.979 0.970 0.974 0.966 0.974 0.974
mPW1PW91 0.976 0.968 0.971 0.963 0.972 0.972
M06-2X 0.972 0.965 0.967 0.961 0.972 0.972
PBEPBE 0.990 0.980 0.985 0.975 0.986 0.986
PBEPBEultrafine 0.990 0.980 0.985 0.975 0.986 0.986
PBE1PBE 0.977 0.968 0.971 0.964 0.972 0.972
HSEh1PBE 0.977 0.969 0.972 0.964 0.973 0.973
Moller Plesset perturbation MP2 0.984 0.975 0.978 0.970 0.979 0.979
MP2=FULL 0.984 0.975 0.978 0.970 0.979 0.979
MP3 0.982 0.973 0.975 0.967 0.976 0.976
MP4 0.985 0.976 0.980 0.971 0.979 0.979
Configuration interaction CID 0.981 0.971 0.975 0.966 0.975 0.975
CISD 0.982 0.972 0.976 0.966 0.976 0.976
Quadratic configuration interaction QCISD 0.985 0.975 0.980 0.970 0.979 0.979
QCISD(T) 0.986 0.976 0.980 0.971 0.980 0.980
QCISD(TQ) 0.986 0.977 0.981 0.972 0.980 0.980
Coupled Cluster CCD 0.984 0.975 0.978 0.969 0.978 0.978
CCSD 0.985 0.975 0.979 0.970 0.979 0.979
CCSD=FULL 0.985 0.975 0.979 0.970 0.979 0.979
CCSD(T) 0.986 0.976 0.980 0.971 0.980 0.980
CCSD(T)=FULL 0.986 0.976 0.980 0.971 0.980 0.980
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
Please use the error report form to report problems.