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

Geometry Comparison

O2 (Oxygen diatomic)


distance is atom 1 (O) to atom 2 (O)

Experimental bond length is 1.208  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical AM1 1.087
PM3 1.170
PM6 1.136
composite G2 1.166
G3 1.166
G3B3 1.206
G4 1.198
CBS-Q 1.155

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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ Sadlej_pVTZ
hartree fock HF 1.222 1.242 1.242 1.193 1.166 1.166 1.165 1.154 1.154 1.156 1.158 1.158 1.157 1.157 1.155 1.154 1.158 1.155 1.153     1.159 1.164
ROHF 1.217 1.237 1.240 1.189 1.163 1.163 1.163 1.151 1.157 1.159 1.151 1.158   1.154 1.152 1.158 1.162 1.160 1.158     1.159  
density functional LSDA 1.294 1.306 1.306 1.259 1.216 1.216 1.214 1.206 1.206 1.207 1.201 1.201 1.206 1.210 1.205 1.203 1.207 1.204 1.202     1.203  
SVWN 1.289 1.306 1.302 1.256 1.216 1.216 1.214 1.206 1.206 1.207 1.201 1.201 1.206 1.210 1.205 1.203 1.207 1.204 1.202     1.203  
BLYP 1.319 1.335 1.335 1.291 1.242 1.242 1.242 1.234 1.234 1.234 1.228 1.228 1.236 1.237 1.234 1.230 1.234 1.231 1.229     1.231  
B1B95 1.276 1.293 1.293 1.243 1.203 1.203 1.202 1.193 1.193 1.195 1.192 1.192 1.195 1.197 1.194 1.192 1.196 1.193 1.192     1.194  
B3LYP 1.290 1.305 1.305 1.258 1.216 1.216 1.215 1.207 1.207 1.207 1.203 1.203 1.208 1.210 1.206 1.204 1.208 1.205 1.203     1.205 1.212
B3LYPultrafine 1.285 1.300 1.300 1.255 1.216 1.215 1.215 1.206 1.206 1.206 1.203 1.203 1.208 1.210 1.206 1.204 1.208 1.205 1.204     1.205  
B3PW91 1.284 1.300 1.300 1.251 1.210 1.210 1.208 1.200 1.200 1.201 1.197 1.197 1.201 1.203 1.200 1.198 1.202 1.199 1.197     1.199  
mPW1PW91 1.277 1.294 1.294 1.244 1.204 1.204 1.203 1.194 1.194 1.196 1.192 1.192 1.196 1.198 1.195 1.193 1.197 1.194 1.192     1.194  
M06-2X 1.262 1.287 1.287 1.234 1.197 1.197 1.196 1.188 1.188 1.189 1.188 1.188 1.189 1.191 1.189 1.188 1.190 1.188 1.188     1.190  
PBEPBE 1.307 1.327 1.327 1.279 1.231 1.231 1.230 1.223 1.223 1.223 1.217 1.217 1.224 1.226 1.223 1.219 1.223 1.221 1.218     1.220 1.211
PBEPBEultrafine 1.301 1.321 1.321 1.275 1.231 1.228 1.229 1.220 1.220 1.221 1.217 1.217 1.222 1.226 1.223 1.219 1.224 1.221 1.218     1.220  
PBE1PBE 1.276 1.294 1.294 1.244 1.204 1.204 1.203 1.194 1.194 1.196 1.192 1.192 1.196 1.197 1.195 1.193 1.196 1.194 1.192     1.194  
HSEh1PBE 1.276 1.294 1.294 1.245 1.204 1.204 1.203 1.194 1.194 1.196 1.192 1.192 1.196 1.198 1.195 1.193 1.197 1.194 1.192     1.194  
TPSSh         1.209   1.207               1.199             1.209  
Moller Plesset perturbation MP2 1.348 1.487 1.487 9.729 1.275 1.275 1.274 1.249 1.249 1.249 1.218 1.218 1.258 1.259 1.250 1.243 1.260 1.250 1.243 1.232 1.224 1.224 1.239
MP2=FULL 1.348 1.487 1.487 9.730 1.274 1.274 1.273 1.248 1.248 1.247 1.216 1.216 1.258 1.258 1.245 1.240 1.259 1.243 1.240 1.231 1.222 1.222  
ROMP2 1.308 1.421 1.421 1.417 1.270 1.270 1.276 1.247 1.247 1.247 1.246 1.246   1.254 1.251 1.246 1.264 1.254 1.247     1.253  
MP3 1.293 1.300 1.300 1.251 1.218 1.211 1.212 1.191 1.191 1.194 1.189 1.189 1.197 1.198 1.192 1.188 1.201 1.193 1.188     1.192  
MP3=FULL         1.208   1.206                             1.190  
MP4 1.285 1.411 1.362 1.314 1.265 1.240 1.242 1.223 1.246 1.222 1.221 1.221 1.257 1.250 1.250 1.222 1.254 1.251 1.222     1.227  
MP4=FULL   1.411     1.264       1.245         1.250 1.245   1.253 1.244       1.225  
B2PLYP         1.215                                 1.215  
B2PLYP=FULL                                           1.214  
Configuration interaction CID 1.278 1.314 1.314 1.260 1.211 1.206 1.206 1.191 1.186 1.188 1.182 1.182 1.192 1.193 1.185 1.181 1.195 1.186 1.181     1.185  
CISD 1.278 1.321 1.321 1.267 1.214   1.209 1.194 1.190 1.191 1.186 1.186 1.196 1.196 1.189 1.185 1.199 1.189 1.185     1.189  
Quadratic configuration interaction QCISD 1.284 1.350 1.350 1.296 1.233 1.233 1.232 1.212 1.212 1.213 1.199 1.199 1.219 1.219 1.211 1.199 1.220 1.211 1.199     1.203  
QCISD(T) 1.286 1.333 1.333 1.285 1.246 1.230 1.232 1.211 1.211 1.212 1.209 1.209 1.233 1.232 1.227 1.209 1.234 1.227 1.209     1.214  
QCISD(TQ)   1.333 1.333 1.286 1.231 1.231 1.233 1.211 1.211 1.213 1.209 1.209   1.217 1.213 1.208 1.222 1.214 1.209        
Coupled Cluster CCD 1.284 1.338 1.338 1.282 1.226 1.226 1.224 1.204 1.204 1.206 1.192 1.192 1.210 1.212 1.204 1.191 1.213 1.203 1.191     1.195  
CCSD 1.284 1.317 1.317 1.271 1.231 1.220 1.221 1.200 1.200 1.202 1.198 1.198 1.216 1.217 1.209 1.204 1.219 1.209 1.203     1.201  
CCSD=FULL 1.284 1.317 1.317 1.271 1.230 1.219 1.221 1.199 1.199 1.201 1.195 1.195 1.216 1.217 1.206 1.201 1.218 1.204 1.201     1.199  
CCSD(T) 1.286 1.331 1.331 1.283 1.245 1.229 1.231 1.210 1.210 1.212 1.208 1.208 1.232 1.231 1.226 1.220 1.234 1.226 1.220 1.216 1.212 1.213  
CCSD(T)=FULL 1.286 1.331 1.331 1.283 1.244 1.229 1.230 1.209 1.209 1.210 1.206 1.206 1.232 1.231 1.222 1.218 1.233 1.220 1.218 1.215 1.210 1.211  

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 1.214 1.181 1.212 1.175 1.204 1.204
ROHF 1.217 1.184 1.214 1.179 1.207 1.207
density functional LSDA 1.285 1.239 1.281 1.234 1.270 1.270
SVWN 1.285 1.239 1.281 1.234 1.270 1.270
BLYP 1.304 1.258 1.301 1.253 1.300 1.300
B1B95 1.263 1.221 1.256 1.212 1.254 1.254
B3LYP 1.277 1.234 1.275 1.229 1.270 1.270
B3LYPultrafine 1.276 1.233 1.273 1.228 1.268 1.268
B3PW91 1.267 1.224 1.264 1.219 1.260 1.260
mPW1PW91 1.260 1.219 1.257 1.214 1.254 1.254
M06-2X 1.247 1.209 1.243 1.202 1.247 1.247
PBEPBE 1.290 1.244 1.287 1.239 1.287 1.287
PBEPBEultrafine 1.290 1.244 1.287 1.239 1.287 1.287
PBE1PBE 1.260 1.218 1.256 1.213 1.254 1.254
HSEh1PBE 1.261 1.219 1.258 1.214 1.255 1.255
Moller Plesset perturbation MP2 1.436 1.293 1.428 1.289 1.478 1.477
MP2=FULL 1.351 1.264 1.345 1.259 1.356 1.355
ROMP2 1.425 1.293 1.419 1.289 1.448 1.448
MP3 1.279 1.231 1.270 1.224 1.267 1.267
MP4 1.318 1.256 1.318 1.253 1.324 1.325
Configuration interaction CID 1.275 1.224 1.268 1.217 1.266 1.266
CISD 1.280 1.227 1.273 1.220 1.272 1.271
Quadratic configuration interaction QCISD 1.296 1.240 1.290 1.234 1.290 1.290
QCISD(T) 1.303 1.248 1.298 1.243 1.299 1.299
QCISD(TQ) 1.307 1.250 1.300 1.244 1.302 1.302
Coupled Cluster CCD 1.287 1.233 1.280 1.227 1.280 1.279
CCSD 1.293 1.239 1.287 1.233 1.287 1.287
CCSD=FULL 1.293 1.239 1.287 1.233 1.287 1.286
CCSD(T) 1.302 1.247 1.297 1.242 1.298 1.298
CCSD(T)=FULL 1.302 1.247 1.297 1.242 1.298 1.297
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
Please use the error report form to report problems.