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

Geometry Comparison

BrCl (Bromine monochloride)


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

Experimental bond length is 2.136  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM6 2.177
composite G2 2.143
G3B3 2.193
G4 2.171

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
hartree fock HF   2.317 2.138 2.290 2.143 2.143 2.142 2.146 2.146 2.116 2.123 2.152 2.153 2.129 2.125 2.151 2.129 2.125
density functional LSDA 2.211 2.319 2.136 2.301 2.152 2.152 2.151 2.161 2.161 2.117     2.157 2.133   2.154    
SVWN   2.320     2.152   2.151                      
BLYP   2.377 2.203 2.364 2.217 2.217 2.217 2.231 2.231 2.185     2.226 2.202   2.223    
B1B95 2.209 2.327 2.145 2.306 2.152 2.156 2.154 2.164 2.164 2.124     2.163 2.136   2.157    
B3LYP 2.228 2.350 2.173 2.333 2.186 2.186 2.185 2.196 2.196 2.154   2.196 2.193 2.170 2.166 2.190 2.170 2.166
B3LYPultrafine                                 2.173  
B3PW91   2.335 2.153 2.314 2.164 2.164 2.162 2.171 2.171 2.132     2.171 2.147   2.168    
mPW1PW91 2.096 2.328 2.146 2.306 2.156 2.156 2.155 2.163 2.163 2.125     2.163 2.140   2.160    
M06-2X         2.154                          
PBEPBE   2.353 2.170 2.336 2.183 2.183 2.182 2.194 2.194 2.149 2.158   2.190 2.166   2.187 2.166  
PBEPBEultrafine         2.181                          
PBE1PBE         2.154                          
HSEh1PBE         2.158                          
TPSSh         2.178   2.176             2.156        
Moller Plesset perturbation MP2   2.369 2.154 2.354 2.175 2.167 2.166 2.168 2.168 2.127   2.170 2.173 2.136 2.124 2.180 2.139  
MP2=FULL   2.370 2.153 2.354 2.172 2.165 2.164 2.166 2.166 2.118     2.173 2.131 2.121 2.180    
MP3         2.178   2.188                      
MP3=FULL         2.185   2.183                      
MP4   2.394     2.185                 2.156        
B2PLYP         2.176                 2.159        
Configuration interaction CID   2.379 2.156 2.365 2.168     2.167 2.167                  
CISD   2.384 2.157 2.371 2.169     2.169 2.169                  
Quadratic configuration interaction QCISD   2.397 2.169 2.385 2.181 2.181 2.180 2.182 2.182 2.141     2.190 2.150        
QCISD(T)         2.189                          
Coupled Cluster CCD   2.390 2.165 2.377 2.178 2.178 2.177 2.178 2.178 2.139     2.186          
CCSD         2.181                          
CCSD(T)         2.189           2.155   2.199 2.159   2.204 2.160  

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 2.264   2.266   2.310 2.288
density functional B1B95 2.303          
B3LYP 2.323   2.323   2.360 2.337
Moller Plesset perturbation MP2 2.335   2.336   2.368 2.350
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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