return to home page

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

Geometry Comparison

PCl5 (Phosphorus pentachloride)


distance is atom 1 (P) to atom 5 (Cl)

Experimental bond length is 2.214  Å

Display Options
Switch to bar chart display
Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 2.093
PM6 2.119
composite G2 2.026
G3 2.145
G3B3 2.177
G4 2.159
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 2.183 2.318 2.153 2.313 2.146 2.145 2.149 2.156 2.155 2.138 2.134 2.156 2.156 2.143 2.160 2.144 2.135
density functional LSDA 2.190 2.287 2.134 2.286 2.137 2.137 2.140 2.153 2.153 2.111     2.140 2.120 2.142    
SVWN   2.287     2.137   2.140                    
BLYP 2.249 2.366 2.206 2.366 2.209 2.210 2.214   2.228 2.184     2.209 2.194 2.212    
B1B95 2.200 2.302 2.142 2.300 2.141 2.143 2.145 2.157 2.157 2.123     2.148 2.126 2.148    
B3LYP 2.222 2.335 2.175 2.334 2.177 2.177 2.181 2.193   2.157 2.157 2.183 2.180 2.164     2.154
B3LYPultrafine         2.177                 2.164   2.164  
B3PW91   2.315 2.157 2.314 2.158 2.158   2.171   2.138     2.161 2.144 2.163    
mPW1PW91   2.308   2.305 2.150 2.150 2.152 2.163 2.163 2.131     2.154   2.156    
M06-2X         2.147                        
PBEPBE   2.330     2.176 2.176 2.179 2.191 2.192 2.150 2.148   2.175 2.158      
PBEPBEultrafine         2.176                        
PBE1PBE         2.148                        
HSEh1PBE         2.150                        
TPSSh         2.162   2.163             2.150      
Moller Plesset perturbation MP2   2.357 2.140 2.353 2.139 2.139 2.142 2.156 2.156 2.124   2.149 2.058       2.120
MP2=FULL         2.139     2.155                  
MP3         2.146   2.150                    
MP3=FULL         2.150   2.151                    
B2PLYP         2.160                 2.152      
B2PLYP=FULLultrafine         2.159                        
Quadratic configuration interaction QCISD   2.369     2.148       2.162                
Coupled Cluster CCD         2.146                        

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 2.307 2.159 2.307 2.159 2.311 2.317
density functional B1B95 2.317 2.167        
B3LYP 2.344 2.191 2.340 2.188 2.342 2.343
Moller Plesset perturbation MP2 2.354 2.161 2.352 2.156 2.350 2.357
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
Please use the error report form to report problems.