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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
G3MP2 1.168
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 cc-pCVQZ aug-cc-pCVTZ Sadlej_pVTZ daug-cc-pVDZ daug-cc-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 1.159 1.158 1.159 1.164 1.162 1.155
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 1.154 1.152 1.151 1.159   1.156 1.153
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 1.208 1.204 1.203 1.203   1.207 1.204
BLYP 1.319 1.335 1.335 1.291 1.217 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 1.234 1.232 1.229 1.231   1.234 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 1.196 1.194 1.192 1.194   1.196 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 1.208 1.206 1.204 1.205 1.212 1.209 1.206
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 1.208 1.206 dnf 1.205   1.209 1.206
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 1.201 1.199 1.197 1.199   1.202 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 1.196 1.194 1.192 1.194   1.197 1.194
M06-2X 1.262 1.287 dnf 1.234 1.197 1.197 1.196 1.188 1.188 1.189 1.186 1.188 1.189 1.191 1.189 1.188 1.190 1.188 1.188 1.191 1.190 1.188 1.190   1.192 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 1.223 1.220 1.218 1.220 1.211 1.222 1.220
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 1.223 1.220 dnf 1.220   1.222 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 1.196 1.194 1.192 1.194   1.196 1.194
HSEh1PBE 1.276 1.250 1.294 1.245 1.204 1.204 1.203 1.194 1.194 1.196 1.192 1.192 1.196 1.198 1.189 1.193 1.197 1.194 1.192 1.196 1.194 1.192 1.194   1.197 1.194
TPSSh 1.287 1.309 1.309 1.262 1.209 1.218 1.207 1.209 1.209 1.210 1.207   1.212 1.212 1.199 1.208 1.212 1.209 1.208 1.212 1.209 1.208 1.209   1.212 1.209
wB97X-D 1.275 1.286 1.289 1.240 1.210 1.205 1.210 1.196 1.205 1.198 1.194   1.207 1.210 1.206 1.194 1.199 1.205 1.194 1.198 1.196 1.194     1.199 1.196
B97D3 1.300 1.325 1.319 1.272 1.227 1.225 1.225 1.216 1.217 1.217 1.213   1.219 1.219 dnf 1.214 1.219 1.215 1.213 1.219 1.216 1.214     1.219 1.216
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 cc-pCVQZ aug-cc-pCVTZ Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 1.348 1.487 1.487 dnf 1.285 1.275 1.274 1.272 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 1.219 1.224 1.216 1.234 1.225
MP2=FULL 1.348 1.487 1.487 dnf 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 1.231 1.240 1.231 1.222 1.216 1.222 1.215 1.233 1.219
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 1.259 1.254 1.251 1.246 1.264 1.254 1.247 1.254 1.250   1.253   1.264 1.254
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 1.197 1.191 1.188 1.192   1.201 1.193
MP3=FULL         1.208   1.206           1.196 1.198 1.189         1.197 1.190 1.186 1.190   1.201 1.188
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 1.226 1.221 1.227   1.231 1.227
MP4=FULL 1.285 1.411 1.362 1.314 1.264 1.240 1.242 1.222 1.245 1.221 1.218 1.218   1.250 1.245 1.219 1.253 1.244 1.219 1.226 1.224 1.220 1.225   1.230 1.221
B2PLYP 1.291 1.332 1.332 1.282 1.215 1.226 1.228 1.214 1.214 1.215 1.212 1.212 1.219 1.218 1.215 1.213 1.219 1.215 1.212 1.218 1.215 1.212 1.215   1.219 1.215
B2PLYP=FULL 1.291 1.332 1.332 1.282 1.226 1.226 1.228 1.214 1.214 1.214 1.211   1.219 1.218 1.214   1.219 1.214   1.217 1.214 1.212 1.214   1.219 1.214
B2PLYP=FULLultrafine 1.291 1.332 1.332 1.282 1.236 1.226 1.228 1.214 1.214 1.214 1.211   1.219 1.227 1.222   1.219 1.221   1.217 1.214 dnf     1.219 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 1.192 1.185 1.181 1.185   1.195 1.186
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 1.196 1.188 1.184 1.189   1.198 1.189
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 cc-pCVQZ aug-cc-pCVTZ Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ
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 1.208 1.202 1.198 1.203   1.212 1.204
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 1.217 1.213   1.214   1.221 1.214
QCISD(T)=FULL         1.229   1.231             1.216 1.210 1.207 1.221 1.209 1.207 1.216 1.211       1.221 1.209
QCISD(TQ) dnf 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              
QCISD(TQ)=FULL         1.230                     dnf 1.222 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 1.201 1.195 1.191 1.195   1.205 1.196
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 1.206 1.200 1.196 1.201   1.210 1.202
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 1.206 1.199 1.194 1.199   1.210 1.197
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   1.220 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 1.206 1.211   1.220 1.208
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 cc-pCVQZ aug-cc-pCVTZ Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ

Calculated bond length in Å
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 1.214 1.181 1.212 1.175 1.204 1.204     1.152
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      
BLYP 1.304 1.258 1.301 1.253 1.300 1.300     1.230
B1B95 1.263 1.221 1.256 1.212 1.254 1.254     1.193
B3LYP 1.277 1.234 1.275 1.229 1.270 1.270     1.218
B3LYPultrafine 1.276 1.233 1.273 1.228 1.268 1.268     1.204
B3PW91 1.267 1.224 1.264 1.219 1.260 1.260     1.198
mPW1PW91 1.260 1.219 1.257 1.214 1.254 1.254     1.193
M06-2X 1.247 1.209 1.243 1.202 1.247 1.247     1.188
PBEPBE 1.290 1.244 1.287 1.239 1.287 1.287     1.217
PBEPBEultrafine 1.290 1.244 1.287 1.239 1.287 1.287     1.219
PBE1PBE 1.260 1.218 1.256 1.213 1.254 1.254     1.193
HSEh1PBE 1.261 1.219 1.258 1.214 1.255 1.255     1.193
TPSSh                 1.208
wB97X-D 1.261 1.223 1.258 1.218 1.252 1.252     1.195
B97D3                 1.214
Moller Plesset perturbation MP2 1.436 1.293 1.428 1.289 1.478 1.477     1.264
MP2=FULL 1.351 1.264 1.345 1.259 1.356 1.355     1.222
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      
MP4=FULL 1.318 1.256 1.318 1.253 1.324 1.324      
B2PLYP 1.300 1.245 1.297 1.240 1.297 1.297     1.214
B2PLYP=FULL                 1.214
B2PLYP=FULLultrafine                 1.214
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.