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

Geometry Comparison

HOBr (Hypobromous acid)


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

Experimental bond length is 0.961  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical AM1 0.957
PM3 0.948
PM6 0.992
composite G2 0.950
G3 0.951
G3B3 0.972
G4 0.966
CBS-Q 0.945

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
hartree fock HF 0.998 0.972 0.972 0.957 0.951 0.947 0.947 0.942 0.944 0.943 0.942 0.945 0.950 0.943 0.942 0.947 0.943 0.942
density functional LSDA 1.045 1.013 1.013 0.998 0.983 0.980 0.981 0.979 0.977 0.976   0.978 0.984 0.976   0.981 0.977  
SVWN   1.015     0.983 0.980 0.981 0.979 0.977 0.976     0.984 0.976   0.981 0.977  
BLYP 1.055 1.021 1.019 1.002 0.987 0.983 0.983 0.981 0.979 0.979   0.980 0.987 0.978        
B1B95 1.031 0.997 0.997 0.982 0.970 0.970 0.968 0.964 0.963 0.962   0.964 0.970 0.962   0.966 0.962  
B3LYP 1.038 1.005 1.004 0.987 0.975 0.971 0.972 0.969 0.967 0.967   0.969 0.975 0.966 0.965 0.971 0.966 0.966
B3LYPultrafine         0.975               0.975 0.966   0.971 0.965  
B3PW91 1.034 1.002 1.000 0.985 0.973 0.969 0.970 0.967 0.966 0.965   0.967 0.973 0.965        
mPW1PW91 1.030 0.999 0.998 0.982 0.970 0.967 0.967 0.964 0.963 0.963   0.964 0.971 0.962   0.967 0.963  
M06-2X 1.025 1.000 0.999 0.982 0.971 0.968 0.969 0.966 0.964 0.964   0.966 0.971 0.964   0.968 0.964  
PBEPBE 1.048 1.018 1.016 0.999 0.984 0.980 0.981 0.979 0.977 0.977 0.975 0.978 0.985 0.976   0.980 0.976  
PBEPBEultrafine         0.984               0.985 0.976   0.980 0.976  
PBE1PBE 1.030 0.999 0.999 0.983 0.971 0.971 0.968 0.965 0.964 0.964   0.965 0.971 0.963   0.968 0.964  
HSEh1PBE 1.030 1.000 0.999 0.983 0.971 0.968 0.968 0.965 0.964 0.964   0.965 0.971 0.963   0.968 0.964  
TPSSh   1.008 1.007 0.991 0.974 0.974 0.972 0.972         0.978 0.967   0.974 0.969  
Moller Plesset perturbation MP2 1.028 1.003 1.004 0.991 0.976 0.972 0.974 0.966 0.965 0.967   0.969 0.974 0.965 0.966 0.975 0.969 0.966
MP2=FULL 1.028 1.003 1.004 0.990 0.976 0.971 0.973 0.966 0.965 0.966   0.969 0.974 0.964 0.964 0.974 0.965 0.965
MP3         0.973   0.964                      
MP3=FULL         0.971   0.964                      
MP4 1.039 1.006     0.980       0.966     0.969 0.974 0.967   0.975 0.969  
MP4=FULL   1.006     0.980       0.966       0.974 0.966   0.974 0.966  
B2PLYP 1.032 1.003 1.002 0.987 0.975 0.970 0.971 0.967 0.966 0.966   0.968 0.974 0.964   0.971 0.967  
B2PLYP=FULL 1.032 1.003 1.002 0.987 0.975 0.970 0.971 0.967 0.966 0.966   0.968 0.973 0.965   0.971 0.966  
B2PLYP=FULLultrafine         0.975                          
Configuration interaction CID   0.996 0.993 0.981 0.969     0.957                    
CISD   0.998 0.995 0.982 0.970     0.958                    
Quadratic configuration interaction QCISD 1.041 1.004 1.003 0.989 0.977 0.968 0.970 0.964 0.962 0.963   0.966 0.972 0.962   0.970 0.963  
QCISD(T)         0.980       0.965 0.966   0.968 0.974 0.965   0.973 0.967  
Coupled Cluster CCD 1.040 1.001 1.000 0.986 0.976 0.967 0.968 0.963 0.961 0.962   0.964 0.970 0.961   0.968 0.962  
CCSD         0.977       0.962 0.962   0.965 0.971 0.962 0.960 0.970 0.963 0.961
CCSD=FULL         0.977             0.965 0.971 0.960 0.958 0.969 0.960 0.959
CCSD(T)         0.980       0.965 0.965   0.968 0.974 0.965 0.964 0.973 0.967 0.965
CCSD(T)=FULL         0.979             0.968 0.973 0.964 0.962 0.972 0.963 0.963

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 0.963   0.959   0.959 0.959
density functional B1B95 0.990          
B3LYP 0.995   0.990   0.991 0.992
Moller Plesset perturbation MP2 1.000   0.994   0.996 0.996
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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