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

Geometry Comparison

CF3COOH (trifluoroacetic acid)


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

Experimental bond length is 0.960  Å

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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) TZVP cc-pVDZ 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
density functional LSDA 1.036 1.008 1.008 0.993 0.987 0.984 0.984 0.982 0.981 0.981 0.982 0.987 0.981
SVWN   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 0.988 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
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
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 0.969 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
Moller Plesset perturbation MP2 1.019 0.996 0.996 0.985 0.977 0.972 0.974 0.968 0.968 0.969 0.971 0.975 0.967
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
Configuration interaction CID   0.981 0.981 0.969 0.965     0.953          
CISD   0.982 0.982 0.970 0.965     0.953          
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 0.977 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  

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 0.961 0.956 0.957 0.953 0.957 0.957
density functional B3LYP 0.989 0.981 0.984 0.977 0.984 0.984
Moller Plesset perturbation MP2 0.993 0.984 0.989 0.981 0.989 0.989
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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