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

Geometry Comparison

CFCl3 (Trichloromonofluoromethane)


distance is atom 1 (C) to atom 3 (Cl)

Experimental bond length is 1.764  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.779
PM6 1.758
composite G3 1.758
G3B3 1.789
G4 1.781
CBS-Q 1.761

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-pVDZ aug-cc-pVTZ cc-pV(T+d)Z Sadlej_pVTZ
hartree fock HF 1.827 1.833 1.764 1.811 1.758 1.758 1.757 1.760 1.760 1.760 1.755 1.768 1.764 1.760 1.764 1.760 1.757 1.769
density functional LSDA 1.860 1.841 1.778 1.821 1.768 1.768 1.764 1.765 1.765 1.760     1.769 1.758 1.765      
SVWN   1.841     1.768   1.763                      
BLYP 1.905 1.898 1.829 1.873 1.815 1.815 1.809 1.813 1.813 1.809     1.816 1.806 1.811      
B1B95 1.860 1.845 1.779 1.824 1.767 1.770 1.766 1.768 1.768 1.766     1.772 1.762 1.767      
B3LYP 1.877 1.867 1.799 1.845 1.789 1.789 1.785 1.788   1.785 1.776 1.792 1.792 1.783     1.779 1.792
B3LYPultrafine         1.789                 1.783   1.781    
B3PW91   1.852 1.786 1.831 1.777 1.777 1.773 1.775   1.773     1.780 1.771 1.776      
mPW1PW91   1.845   1.824 1.771 1.771 1.768 1.770 1.770 1.767     1.774   1.771      
M06-2X         1.770                          
PBEPBE   1.872     1.793 1.793 1.788 1.791 1.791 1.787 1.778   1.794 1.785       1.794
PBEPBEultrafine         1.793                          
PBE1PBE         1.770                          
HSEh1PBE         1.771                          
TPSSh         1.785   1.783             1.779        
Moller Plesset perturbation MP2   1.876 1.783 1.848 1.765   1.758 1.764 1.764     1.772 1.776 1.764     1.760 1.783
MP2=FULL         1.764 1.760 1.757 1.763           1.759     1.753  
MP3         1.764   1.766                      
MP3=FULL         1.765   1.764                      
B2PLYP         1.776                 1.775        
B2PLYP=FULLultrafine         1.776                          
Configuration interaction CID         1.756                          
CISD         1.757                          
Quadratic configuration interaction QCISD   1.879             1.768                  
Coupled Cluster CCD         1.764                          
CCSD         1.765                          
CCSD(T)         1.770                          

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 1.816 1.770 1.814 1.769 1.808 1.813
density functional B1B95 1.837 1.787        
B3LYP 1.853 1.802 1.851 1.800 1.839 1.842
Moller Plesset perturbation MP2 1.853 1.780 1.852 1.777 1.846 1.854
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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