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Geometry Comparison

C3O2 (Carbon suboxide)


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

Experimental bond length is 1.251  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical AM1 1.266
PM3 dnf
PM6 1.276
composite G2 1.268
G3 1.268
G3B3 1.278
G4 1.272
CBS-Q 1.285

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 daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 1.261 1.256 1.256 1.264 1.268 1.268 1.269 1.265 1.267 1.277 1.281 1.264 1.288 1.279 1.264 1.292 1.280 1.264 1.272 1.281
density functional LSDA 1.289 1.269 1.269 1.276 1.278 1.278 1.279 1.272 1.272 1.273     1.283 1.271   1.281        
BLYP 1.300 1.277 1.277 1.285 1.286 1.286 1.286 1.280 1.280 1.280 1.279 1.279 1.291 1.279   1.289 1.279   1.288 1.279
B1B95 1.283 1.266 1.266 1.273 1.275 1.275 1.276 1.270 1.270 1.271 1.269 1.269 1.279 1.270   1.281 1.269   dnf 1.269
B3LYP 1.288 1.269 1.269 1.276 1.278 1.278 1.278 1.273 1.273 1.272 1.271 1.271 1.282 1.272 1.271 1.281 1.271 1.271 1.281 1.271
B3LYPultrafine   1.269     1.278 1.278 1.278 1.273   1.272 1.271 1.271 1.282 1.272   1.281 1.271   1.281 1.271
B3PW91 1.286 1.269 1.269 1.275 1.277 1.277 1.278 1.273 1.273 1.273 1.271 1.271 1.281 1.272   1.281 1.272   1.280 1.272
mPW1PW91 1.283 1.267 1.267 1.274 1.276 1.276 1.276 1.271 1.271 1.272 1.270 1.270 1.280 1.270   1.280 1.270   1.278 1.270
M06-2X 1.280 1.269 dnf 1.274 1.278 1.278 1.279 1.274 1.274 1.273 1.272 1.272 1.282 1.273   1.281 1.272   1.281 1.272
PBEPBE 1.296 1.277 1.277 1.284 1.285 1.285 1.285 1.280 1.280 1.280 1.279 1.279 1.289 1.279   1.288 1.279   1.287 1.279
PBEPBEultrafine   1.277     1.285 1.285 1.285 1.280   1.280 1.279 1.279 1.289 1.279   1.288 1.279   1.287 1.279
PBE1PBE 1.283 1.268 1.268 1.274 1.277 1.277 1.277 1.272 1.272 1.273 1.271 1.271 1.280 1.272   1.280 1.271   1.279 1.271
HSEh1PBE 1.283 1.267 1.267 1.274 1.276 1.276 1.277 1.272 1.272 1.272 1.271 1.270 1.280 1.271   1.279 1.271   1.279 1.271
TPSSh 1.289 1.271 1.271 1.277 1.279 1.279 1.279 1.274 1.274 1.274 1.273 1.273 1.283 1.273 1.272 1.282 1.273 1.272 1.281 1.273
wB97X-D 1.284 1.267 1.267 1.274 1.277 1.276 1.274 1.272 1.271 1.272 1.270 1.269 1.274 1.284 1.270 1.279 1.284 1.270 1.279 1.270
B97D3 1.296 1.275 1.275 1.282 1.283 1.283 1.283 1.278 1.278 1.278 1.277 dnf 1.287 1.277 1.276 1.286 1.277 1.276 1.286 1.277
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 daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 1.291 1.276 1.276 1.291 1.280 1.280 1.281 1.279 1.279 1.274 1.276 1.279 1.291 1.276 1.274 1.292 1.277 1.275 1.292 1.277
MP2=FULL 1.291 1.276 1.276 1.287 1.278 1.278 1.279 1.278 1.278 1.271 dnf 1.273 1.290 1.271 1.271 1.291 1.271 dnf 1.291 1.273
MP3         1.291   1.277       1.272 1.270 1.288 1.273         1.288 1.273
MP3=FULL   1.271 1.271 1.281 1.275 1.275 1.275 1.275 1.275 1.268 1.270 1.269 1.287 1.267   1.288 1.268   1.287 1.269
MP4   1.282     1.286       1.285   1.281 1.280 1.297 1.281   1.298 1.282   1.298 1.282
MP4=FULL   1.282     1.284       1.284   1.279   1.296 1.275   1.297 1.276   1.297 1.277
B2PLYP 1.288 1.270 1.270 1.279 1.278 1.278 1.279 1.275 1.275 1.273 1.273 1.272 1.285 1.273   1.285 1.273   1.284 1.273
B2PLYP=FULL 1.288 1.270 1.270 1.279 1.278 1.278 1.278 1.274 1.274 1.272 1.272 1.272 1.285 1.272   1.284 1.272   1.284 1.272
B2PLYP=FULLultrafine 1.288 1.270 1.270 1.279 1.278 1.278 1.278 1.274 1.274 1.272 1.272 1.272 1.285 1.272   1.284 1.272   1.284 1.272
Configuration interaction CID   1.266 1.266 1.276 1.271     1.269     1.265   1.281 1.266         1.280 1.266
CISD   1.267 1.267 1.277 1.271     1.270     1.266   1.281 1.266         1.281 1.266
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 daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   1.274 1.274 1.286 1.279 1.279 1.280 1.278 1.282 1.273 1.274 1.273 1.290 1.274   1.291 1.275   1.291 1.275
QCISD(T)         1.283     1.282     1.278 1.277 1.294 1.279   1.296 1.279   1.295 1.279
QCISD(T)=FULL         1.281   1.282       1.276   1.293 1.273 1.273 1.295 1.274 1.273 1.294 1.275
Coupled Cluster CCD   1.272 1.272 1.284 1.277 1.277 1.278 1.277 1.277 1.272 1.273 1.271 1.289 1.273   1.290 1.273   1.289 1.274
CCSD         1.278 1.278 1.279 1.278 1.278 1.272 1.274 1.272 1.290 1.274 1.272 1.291 1.274 dnf 1.290 1.275
CCSD=FULL         1.277         1.269 1.272 1.271 1.289 1.268 dnf 1.290 1.269 dnf 1.289 1.270
CCSD(T)         1.282 1.282 1.284 1.282 1.282 1.276 1.278 1.276 1.294 1.285 1.276 1.295 1.279 1.276 1.295 1.279
CCSD(T)=FULL         1.281           1.276 1.276 1.293 1.273 1.273 1.294 1.273 1.273 1.294 1.274
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 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 1.296 1.296 1.272 1.273 1.269 1.269     1.262
density functional BLYP                 1.280
B1B95 1.312 1.311             1.270
B3LYP 1.311 1.309 1.288 1.285 1.283 1.284     dnf
B3LYPultrafine                 1.272
B3PW91                 1.272
mPW1PW91                 1.271
M06-2X                 1.273
PBEPBE                 dnf
PBEPBEultrafine                 1.280
PBE1PBE                 1.272
HSEh1PBE                 1.272
TPSSh                 1.274
wB97X-D 1.309 1.308 1.285 1.284 1.280 1.280     1.271
B97D3                 1.277
Moller Plesset perturbation MP2 1.327 1.311 1.300 1.288 1.297 1.297     dnf
MP2=FULL                 1.275
MP3                 1.273
MP3=FULL                 1.271
MP4                 dnf
MP4=FULL                 1.280
B2PLYP                 1.274
B2PLYP=FULL                 1.273
B2PLYP=FULLultrafine                 1.273
Configuration interaction CID                 1.266
CISD                 1.267
Quadratic configuration interaction QCISD                 dnf
QCISD(T)                 1.279
QCISD(T)=FULL                 1.277
Coupled Cluster CCD                 1.274
CCSD                 1.275
CCSD=FULL                 1.272
CCSD(T)                 1.279
CCSD(T)=FULL                 1.277
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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