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

Geometry Comparison

CHF2Cl (difluorochloromethane)


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

Experimental bond length is 1.090  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.108
PM6 1.113
composite G3 1.073
G3B3 1.091
G4 1.093
CBS-Q 1.077

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
hartree fock HF 1.112 1.065 1.067 1.067 1.073 1.075 1.075 1.073 1.074 1.077 1.075 1.075 1.082 1.074 1.081 1.075 1.075
density functional LSDA 1.133 1.098 1.101 1.098 1.104 1.105 1.103 1.101 1.101 1.106     1.112 1.101 1.108    
SVWN   1.099     1.104   1.103                    
BLYP 1.141 1.093 1.095 1.094 1.098 1.099 1.097 1.095 1.095 1.099     1.107 1.093      
B1B95 1.129 1.083 1.085 1.084   1.090 1.089 1.087 1.087 1.091     1.097 1.085 1.093    
B3LYP 1.131 1.085 1.087 1.085 1.090 1.091 1.090 1.088 1.088 1.092   1.088 1.099 1.087 1.095 1.086 1.087
B3LYPultrafine         1.091   1.090             1.087   1.088  
B3PW91 1.131 1.085 1.087 1.086 1.091 1.092 1.091 1.089 1.089 1.093     1.099 1.089      
mPW1PW91 1.128 1.083 1.085 1.084 1.089 1.090 1.089 1.087 1.088 1.091     1.097 1.087      
M06-2X         1.089                        
PBEPBE 1.138 1.096 1.098 1.095 1.101 1.101 1.100 1.098 1.098 1.102     1.108 1.097   1.097  
PBEPBEultrafine         1.101                        
PBE1PBE         1.091                        
HSEh1PBE         1.091                        
TPSSh         1.084   1.084             1.080      
Moller Plesset perturbation MP2 1.130 1.082 1.083 1.086 1.088 1.086 1.085 1.088 1.087 1.089   1.085 1.098 1.084 1.096   1.084
MP2=FULL 1.130 1.082 1.083 1.086 1.088 1.085 1.084 1.087 1.087 1.087     1.097 1.079     1.079
MP3             1.082                    
MP3=FULL         1.085   1.081                    
MP4   1.087     1.092       1.090                
B2PLYP         1.088                 1.078      
B2PLYP=FULLultrafine         1.088                        
Configuration interaction CID   1.079 1.080 1.082 1.082     1.081                  
CISD   1.079 1.080 1.082 1.082     1.081                  
Quadratic configuration interaction QCISD   1.085 1.087 1.089 1.090 1.086 1.085 1.090 1.088 1.089              
QCISD(T)         1.092                        
Coupled Cluster CCD   1.085 1.087 1.089 1.090 1.085 1.085 1.089 1.088 1.088              
CCSD         1.090                        
CCSD(T)         1.091                        

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 1.077 1.082 1.074 1.078 1.069 1.070
density functional B1B95 1.096 1.100        
B3LYP 1.097 1.100 1.091 1.093 1.090 1.090
Moller Plesset perturbation MP2 1.100 1.099 1.093 1.091 1.092 1.093
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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