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

Geometry Comparison

PCl (phosphorus chloride)


distance is atom 1 (P) to atom 2 (Cl)

Experimental bond length is 2.018  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical AM1 1.808
PM3 1.990
PM6 1.982
composite G2 2.023
G3 2.023
G3B3 2.045
G4 2.025
CBS-Q 2.023

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 cc-pV(T+d)Z
hartree fock HF 2.086 2.222 2.013 2.187 2.023 2.023 2.023 2.028 2.028 2.013 2.030 2.038 2.041 2.016 2.009 2.042 2.016 2.009 2.032
ROHF         2.047                            
density functional LSDA 2.086 2.005 2.005 2.166 2.020 2.020 2.020 2.019 2.019 1.998     2.028 2.001   2.027 2.001    
SVWN   2.126     2.031   2.029                        
BLYP 2.126 2.243 2.055 2.221 2.071 2.071 2.072 2.076 2.076 2.049     2.079 2.053   2.094      
B1B95 2.090 2.007 2.007 2.170 2.020 2.020 2.020 2.021 2.021 2.003     2.030 2.006 1.999 2.030 2.005 1.999  
B3LYP 2.107 2.219 2.030 2.195 2.045 2.045 2.045 2.048 2.048 2.026 2.033 2.048 2.055 2.029 2.022 2.055 2.029 2.021 2.034
B3LYPultrafine         2.045                       2.026    
B3PW91 2.097 2.203 2.015 2.178 2.028 2.028 2.028 2.029 2.029 2.010     2.038 2.013   2.056      
mPW1PW91 2.092 2.198 2.010 2.172 2.023 2.023 2.023 2.023 2.023 2.005     2.033 2.008   2.052      
M06-2X         2.030                            
PBEPBE 2.108 2.218 2.031 2.195 2.044 2.044 2.045 2.047 2.047 2.024 2.030   2.052 2.027   2.052 2.027 2.020  
PBEPBEultrafine         2.057                            
PBE1PBE         2.021                            
HSEh1PBE         2.038                            
TPSSh         2.038   2.038             2.029          
Moller Plesset perturbation MP2 2.095 2.240 2.003 2.213 2.016 2.016 2.016 2.018 2.018 2.006   2.032 2.036 2.008 2.020 2.046 2.009 2.021 2.022
MP2=FULL 2.095 2.241 2.002 2.213 2.014 2.014 2.015 2.017 2.017 1.998     2.034 2.002 2.017 2.045 2.001   2.014
MP3         2.020   2.028                        
MP3=FULL         2.027   2.028                        
MP4   2.259     2.029     2.058 2.033         2.041          
B2PLYP         2.037                 2.030          
Configuration interaction CID   2.245 2.007 2.216 2.020     2.023                      
CISD   2.251 2.009 2.222 2.022     2.024                      
Quadratic configuration interaction QCISD   2.270 2.019 2.240 2.032 2.032 2.033 2.036 2.036 2.023     2.054 2.023          
QCISD(T)         2.038     2.060         2.061 2.029   2.070 2.031    
Coupled Cluster CCD   2.257 2.014 2.227 2.027 2.027 2.028 2.030 2.030 2.019     2.049 2.020   2.058 2.020    
CCSD         2.029     2.055                      
CCSD(T)         2.036 2.052   2.059     2.030   2.059 2.028 2.015 2.069 2.030    
CCSD(T)=FULL         2.035                            

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 2.187 2.043 2.191 2.044 2.201 2.206
density functional B1B95 2.210 2.067        
B3LYP 2.210 2.065 2.210 2.065 2.219 2.213
Moller Plesset perturbation MP2 2.216 2.042 2.219 2.041 2.222 2.223
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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