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

HCCl (Chloromethylene)


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

Experimental bond length is 1.119  Å

Display Options
Switch to bar chart display
Calculated bond length in Å
Methods with predefined basis sets
semi-empirical AM1 1.063
PM3 1.066
PM6 1.017
composite G2 1.072
G3 1.072
G3B3 1.087
G4 1.087
CBS-Q 1.075

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 daug-cc-pVTZ
hartree fock HF 1.089 1.071 1.070 1.070 1.072 1.072 1.072 1.072 1.072 1.073   1.072 1.082 1.071 1.070 1.080 1.071 1.070 1.061
ROHF   1.071 1.070 1.070 1.072 1.072 1.072 1.072 1.072     1.072 1.082 1.071 1.070 1.080 1.071 1.070  
density functional LSDA 1.111   1.096 1.098 1.096 1.096 1.097 1.095 1.094 1.095   1.094 1.106 1.093   1.104 1.093    
BLYP 1.120 1.099 1.095 1.098 1.073 1.095 1.096 1.094 1.093 1.094   1.092 1.105 1.090          
B1B95 1.107   1.084 1.086 1.085 1.085 1.085 1.084 1.083 1.084   1.082 1.094 1.081   1.092 1.081    
B3LYP 1.110 1.089 1.086 1.089 1.087 1.087 1.087 1.086 1.085 1.086   1.084 1.097 1.083 1.082 1.094 1.083 1.082  
B3LYPultrafine         1.087               1.097 1.083   1.094 1.083    
B3PW91 1.108 1.088 1.086 1.087 1.086 1.086 1.086 1.085 1.085 1.086   1.084 1.096 1.083          
mPW1PW91 1.105 1.086 1.084 1.085 1.084 1.084 1.084 1.083 1.083 1.084   1.083 1.094 1.081   1.091 1.081    
M06-2X 1.102 1.084 1.067 1.083 1.082 1.082 1.082 1.081 1.081 1.082 1.066 1.080 1.092 1.079   1.089 1.079    
PBEPBE 1.115 1.098 1.095 1.097 1.095 1.094 1.095 1.093 1.093 1.094   1.092 1.104 1.091   1.102 1.091    
PBEPBEultrafine         1.095               1.104 1.091   1.102 1.091    
PBE1PBE 1.105   1.085 1.086 1.085 1.085 1.085 1.085 1.084 1.085   1.084 1.095 1.083   1.093 1.083    
HSEh1PBE 1.105 1.087 1.085 1.086 1.085 1.085 1.085 1.084 1.084 1.085   1.084 1.095 1.083   1.093 1.082    
TPSSh         1.087   1.087     1.067       1.085          
wB97X-D     1.067   1.071   1.070   1.067     1.067 1.070 1.065     1.065    
B97D3   1.063     1.072   1.071   1.068   1.067 1.070   1.066     1.068   1.068
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 daug-cc-pVTZ
Moller Plesset perturbation MP2 1.103 1.084 1.083 1.086 1.069 1.078 1.079 1.067 1.082 1.081   1.079 1.095 1.079 1.077 1.093 1.079 1.078  
MP2=FULL 1.103 1.084 1.082 1.086 1.082 1.077 1.078 1.082 1.082 1.079   1.079 1.094 1.072 1.075 1.092 1.071 1.075  
ROMP2 1.104   1.083 1.086 1.083 1.079 1.079 1.083 1.083 1.081   1.080 1.095 1.079   1.093      
MP3         1.084   1.079                        
MP3=FULL         1.084   1.079                        
MP4   1.089     1.087       1.086     1.082 1.099 1.082   1.097 1.082    
MP4=FULL   1.088     1.086       1.085       1.098 1.075   1.096 1.074    
B2PLYP=FULLultrafine         1.067               1.076 1.062     1.062    
Configuration interaction CID   1.086 1.083 1.089 1.082     1.082                      
CISD   1.087 1.083 1.089 1.082     1.082                      
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 daug-cc-pVTZ
Quadratic configuration interaction QCISD   1.089 1.088 1.092 1.086 1.081 1.081 1.087 1.085 1.083   1.082 1.098 1.081   1.096 1.081    
QCISD(T)         1.088             1.083 1.099 1.083   1.098 1.083    
Coupled Cluster CCD   1.089 1.087 1.091 1.086 1.080 1.080 1.086 1.085 1.082   1.081 1.097 1.080 1.079 1.096 1.080 1.079  
CCSD         1.086             1.082 1.098 1.081 1.080 1.096 1.081 1.080  
CCSD=FULL         1.086             1.081 1.097 1.073 1.076 1.095 1.072 1.077  
CCSD(T)         1.088             1.083 1.099 1.083 1.082 1.098 1.083 1.081  
CCSD(T)=FULL         1.087             1.082 1.098 1.076 1.079 1.097 1.074 dnf  
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 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 1.082 1.081 1.078 1.076 1.074 1.074     1.060
density functional B3LYP 1.104 1.100 1.097 1.093 1.093 1.094     1.064
PBEPBE                 1.071
Moller Plesset perturbation MP2 1.102 1.096 1.095 1.086 1.093 1.093     1.062
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
Please use the error report form to report problems.