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

Geometry Comparison

AlCl (Aluminum monochloride)


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

Experimental bond length is 2.130  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical AM1 1.836
PM3 2.341
PM6 2.103
composite G2 2.160
G3 2.160
G3B3 2.167
G4 2.159
CBS-Q 2.160

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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z aug-cc-pV(T+d)Z
hartree fock HF 2.163 2.280 2.152 2.293 2.159 2.160 2.161 2.157 2.157 2.149 2.165 2.190 2.157 2.149 2.199 2.158 2.149 2.150 2.150
density functional LSDA 2.145 2.139 2.139 2.259 2.148 2.148 2.152 2.146 2.146 2.135 2.152 2.174 2.144   2.182 2.144   2.135 2.135
SVWN   2.246 2.139 2.259 2.148 2.148 2.152 2.146 2.146 2.135 2.152 2.174 2.144 2.135 2.182 2.144 2.135 2.135 2.135
BLYP 2.180 2.285 2.178 2.302 2.192 2.192 2.198 2.194 2.194 2.178 2.197 2.215 2.189         2.180 2.181
B1B95 2.158 2.146 2.146 2.271 2.155 2.155 2.157 2.154 2.154 2.145 2.160 2.182 2.154   2.191 2.155   2.146 2.147
B3LYP 2.168 2.272 2.160 2.287 2.173 2.173 2.177 2.173 2.173 2.160 2.177 2.198 2.170 2.162 2.208 2.171 2.162 2.161 2.162
B3LYPultrafine         2.172           2.177 2.197 2.169   2.207 2.166   2.161 2.162
B3PW91 2.163 2.267 2.155 2.279 2.163 2.163 2.165 2.161 2.161 2.151 2.167 2.190 2.160         2.152 2.152
mPW1PW91 2.160 2.264 2.151 2.275 2.158 2.158 2.160 2.156 2.156 2.147 2.162 2.186 2.155   2.194 2.156   2.147 2.148
M06-2X 2.161 2.258 2.148 2.277 2.159 2.159 2.161 2.157 2.157 2.148 2.163 2.185 2.156   2.194 2.157   2.149 2.150
PBEPBE 2.169 2.274 2.166 2.288 2.176 2.176 2.179 2.176 2.176 2.163 2.180 2.202 2.173   2.210 2.173   2.164 2.165
PBEPBEultrafine         2.175           2.180 2.201 2.172   2.210 2.173   2.164 2.165
PBE1PBE 2.159 2.150 2.150 2.275 2.158 2.158 2.160 2.156 2.156 2.146 2.162 2.185 2.155   2.193 2.155   2.147 2.147
HSEh1PBE 2.160 2.265 2.152 2.278 2.160 2.160 2.162 2.158 2.158 2.148 2.164 2.187 2.157   2.195 2.157   2.148 2.149
TPSSh   2.268 2.157 2.278 2.420 2.163 2.420 2.161     2.168 2.191 2.420   2.198 2.160   2.153 2.153
Moller Plesset perturbation MP2 2.162 2.287 2.130 2.306 2.138 2.138 2.140 2.136 2.136 2.143 2.149 2.179 2.152 2.144 2.207 2.158 2.146 2.146 2.151
MP2=FULL 2.162 2.287 2.128 2.305 2.135 2.135 2.138 2.135 2.135 2.133 2.148 2.177 2.145 2.110 2.203 2.146 2.101 2.136 2.136
MP3         2.136   2.420       2.147 2.178 2.151         2.144 2.150
MP3=FULL         2.420   2.420       2.148 2.176 2.145         2.137 2.137
MP4   2.296     2.140       2.138   2.151 2.182 2.154   2.211 2.161   2.148 2.154
MP4=FULL   2.296     2.138 2.138 2.141 2.138 2.138 2.135 2.151 2.180 2.148   2.207 2.150   2.140 2.141
B2PLYP 2.164 2.276 2.147 2.292 2.157 2.157 2.160 2.157 2.157 2.151 2.164 2.188 2.160   2.205 2.164   2.153 2.156
B2PLYP=FULL 2.164 2.276 2.146 2.292 2.156 2.156 2.160 2.156 2.156 2.148 2.164 2.187 2.158   2.203 2.160   2.150 2.151
Configuration interaction CID   2.291 2.132 2.311 2.140     2.137                   2.144 2.148
CISD   2.292 2.133 2.312 2.141     2.138                   2.145 2.148
Quadratic configuration interaction QCISD   2.296 2.133 2.317 2.141 2.141 2.143 2.138 2.138 2.145 2.151 2.183 2.153   2.209 2.159   2.147 2.151
QCISD(T)         2.141           2.152 2.183 2.154   2.211 2.161   2.148 2.154
Coupled Cluster CCD   2.293 2.131 2.314 2.139 2.139 2.141 2.136 2.136 2.143 2.150 2.180 2.152   2.207 2.157   2.145 2.150
CCSD         2.140           2.151 2.182 2.153 2.143 2.208 2.158 2.145 2.146 2.151
CCSD=FULL         2.138           2.151 2.179 2.146 2.110 2.204 2.146 2.101 2.138 2.137
CCSD(T)         2.141           2.151 2.183 2.154 2.145 2.210 2.160 2.147 2.148 2.153
CCSD(T)=FULL         2.138           2.151 2.180 2.148 2.111 2.207 2.149 2.102 2.139 2.140

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 2.298 2.167 2.305 2.169 2.274 2.260
density functional B3LYP 2.303 2.184 2.304 2.185 2.280 2.262
Moller Plesset perturbation MP2 2.315 2.160 2.320 2.157 2.283 2.267
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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