return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Comparisons > Bonds, angles OR Comparisons > Geometry > Bonds, angles

Geometry Comparison

CF3COOH (trifluoroacetic acid)


distance is atom 3 (O) to atom 8 (H)

Experimental bond length is 0.960  Å

Display Options
Switch to bar chart display
Calculated bond length in Å
Methods with predefined basis sets
semi-empirical AM1 0.975
PM3 0.952
PM6 1.003
composite G2 0.953
G3B3 0.974

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 aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF 0.990 0.969 0.969 0.955 0.953 0.949 0.949 0.945 0.947 0.947   0.948 0.952 0.947   0.947
density functional LSDA   1.008     0.987 0.984 0.984 0.982 0.981 0.981     0.987 0.981    
BLYP 1.049 1.012 1.012 0.995 0.982 0.984 0.984 0.982 0.980 0.981   0.982 0.987 0.980    
B1B95 1.025 0.994 0.994 0.979 0.973 0.973 0.970 0.967 0.967 0.967   0.968 0.973 0.967 0.964  
B3LYP 1.030 0.998 0.998 0.982 0.977 0.973 0.973 0.970 0.970 0.970   0.971 0.976 0.970 0.968  
B3LYPultrafine         0.977               0.976 0.970    
B3PW91 1.027 0.995 0.995 0.980 0.975 0.971 0.971 0.969 0.968 0.968   0.969 0.974 0.968    
mPW1PW91 1.023 0.992 0.992 0.978 0.972 0.968 0.969 0.966 0.966 0.966   0.967 0.972 0.966    
M06-2X 1.018 0.994 0.994 0.978 0.974 0.970 0.971 0.968 0.967 0.967 0.967 0.969 0.973 0.968    
PBEPBE 1.043 1.010 1.010 0.994 0.986 0.982 0.982 0.980 0.979 0.980   0.981 0.986 0.979    
PBEPBEultrafine         0.986               0.986 0.979    
PBE1PBE 1.023 0.994 0.994 0.979 0.973 0.973 0.970 0.967 0.967 0.967   0.968 0.973 0.967    
HSEh1PBE 1.023 0.994 0.994 0.979 0.973 0.969 0.970 0.967 0.967 0.967   0.968 0.973 0.967    
TPSSh                   0.970            
wB97X-D     0.985   0.969   0.967   0.964     0.964 0.967 0.963 0.963  
B97D3   0.993     0.976   0.973   0.970   0.970 0.974   0.970 0.973 0.973
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 aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 1.019 0.996 0.996 0.985 0.977 0.972 0.974 0.966 0.968 0.969   0.971 0.975 0.967 0.968  
MP2=FULL 1.019 0.996 0.996 0.985 0.977 0.971 0.973 0.968 0.967 0.968   0.971 0.974 0.965    
MP3         0.975                      
MP4   0.998     0.981       0.968     0.972 0.975 0.970    
MP4=FULL   0.998     0.981       0.968       0.975      
B2PLYP 1.024 0.996 0.996 0.982 0.977 0.971 0.972 0.968 0.968 0.969   0.970 0.974 0.969    
B2PLYP=FULL 1.024 0.996 0.996 0.982 0.977 0.971 0.972 0.968 0.968 0.968   0.970 0.974 0.968    
B2PLYP=FULLultrafine         0.977               0.974 0.968 0.968  
Configuration interaction CID   0.981 0.981 0.969 0.965     0.953                
CISD   0.982 0.982 0.970 0.965     0.953                
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 aug-cc-pVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   0.995 0.995 0.983 0.978 0.969 0.970 0.966 0.965 0.965   0.968 0.973 0.965    
QCISD(T)         0.981             0.971 0.975 0.968    
Coupled Cluster CCD   0.992 0.992 0.980 0.974 0.967 0.968 0.964 0.963 0.964   0.966 0.971 0.964    
CCSD         0.978             0.967 0.972 0.965    
CCSD=FULL                       0.967 0.972 0.963    
CCSD(T)         0.981             0.970 0.975      
CCSD(T)=FULL         0.981             0.970 0.974      
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 aug-cc-pVTZ daug-cc-pVTZ

Calculated bond length in Å
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 0.961 0.956 0.957 0.953 0.957 0.957     0.946
density functional B3LYP 0.989 0.981 0.984 0.977 0.984 0.984     0.967
PBEPBE                 0.975
Moller Plesset perturbation MP2 0.993 0.984 0.989 0.981 0.989 0.989     0.966
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
Please use the error report form to report problems.