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

Geometry Comparison

PCl5 (Phosphorus pentachloride)


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

Experimental bond length is 2.020  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 2.052
PM6 2.011
composite G2 2.146
G3 2.026
G3B3 2.070
G4 2.043
molecular mechanics DREIDING 1.877

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 2.127 2.195 2.007 2.175 2.026 2.026 2.026 2.030 2.030 2.019 2.011 2.038 2.042 2.022 2.043 2.023 2.014
density functional LSDA 2.154 2.198 2.022 2.192 2.046 2.046 2.045 2.046 2.046 2.028     2.060 2.030 2.057    
SVWN   2.198     2.046   2.045                    
BLYP 2.206 2.279 2.079 2.267 2.104 2.104 2.104   2.110 2.087     2.120 2.091 2.117    
B1B95 2.156 2.204 2.021 2.194 2.039 2.042 2.041 2.043 2.043 2.029     2.055 2.028 2.051    
B3LYP 2.176 2.239 2.046 2.227 2.070 2.070 2.069 2.073   2.055 2.042 2.079 2.085 2.059     2.046
B3LYPultrafine         2.070                 2.059   2.046  
B3PW91   2.217 2.032 2.207 2.053 2.053   2.055   2.039     2.067 2.042 2.066    
mPW1PW91   2.207   2.197 2.046 2.046 2.045 2.047 2.047 2.032     2.059   2.059    
M06-2X         2.042                        
PBEPBE   2.242     2.075 2.075 2.074 2.078 2.078 2.059 2.047   2.088 2.063      
PBEPBEultrafine         2.075                        
PBE1PBE         2.044                        
HSEh1PBE         2.046                        
TPSSh         2.046   2.045             2.037      
Moller Plesset perturbation MP2   2.256 2.017 2.241 2.039 2.040 2.039 2.038 2.039 2.026   2.049 2.152       2.020
MP2=FULL         2.038     2.038                  
MP3         2.043   2.037                    
MP3=FULL         2.036   2.036                    
B2PLYP         2.054                 2.037      
B2PLYP=FULLultrafine         2.054                        
Quadratic configuration interaction QCISD   2.271     2.044       2.047                
Coupled Cluster CCD         2.043                        

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 2.196 2.051 2.190 2.050 2.191 2.191
density functional B1B95 2.231 2.077        
B3LYP 2.255 2.096 2.249 2.094 2.249 2.246
Moller Plesset perturbation MP2 2.261 2.067 2.256 2.066 2.247 2.251
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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