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Geometry Comparison

C10H8 (Azulene)


distance is atom 5 (C) to atom 7 (C)

Experimental bond length is 1.377  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical AM1 1.382
PM3 1.383
PM6 1.394
composite G2 1.385
G3 1.385
G3B3 1.394
G4 1.389
CBS-Q 1.387

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 aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF 1.392 1.379 1.379 1.386 1.385 1.385 1.387 1.385 1.385 1.382   1.353 1.388 1.381 1.388 1.382 dnf
density functional LSDA   1.383     1.385 1.385 1.387 1.381 1.381 1.381   1.380 1.388 1.379 1.387 1.379  
BLYP 1.422 1.399 1.399 1.404 1.403 1.401 1.403 1.399 1.399 1.397   1.397 1.404 1.395   1.395  
B1B95 1.402 1.384 1.384 1.389 1.387 1.387 1.388 1.384 1.384 1.383   1.382 1.389 1.381 1.389 1.380  
B3LYP 1.410 1.389 1.389 1.394 1.392 1.392 1.393 1.390 1.390 1.388   1.242 1.394 1.386 1.394 1.386  
B3LYPultrafine   1.389     1.392 1.392 1.394 1.390       1.387 1.394 1.386 1.394 1.388  
B3PW91 1.406 1.388 1.388 1.393 1.391 1.390 1.392 1.388 1.388 1.387   1.386 1.393 1.385      
mPW1PW91 1.404 1.386 1.386 1.391 1.389 1.389 1.390 1.386 1.386 1.385   1.384 1.391 1.383 1.391 1.383  
M06-2X 1.400 1.388 1.388 1.391 1.389 1.389 1.391 1.388 1.388 1.385   1.385 1.391 1.384 1.391 1.384  
PBEPBE 1.415 1.396 1.396 1.400 1.398 1.398 1.399 1.395 1.395 1.395   1.393 1.400 1.392 1.400 1.393  
PBEPBEultrafine   1.396     1.398 1.398 1.399 1.395       1.393 1.400 1.392 1.400 1.393  
PBE1PBE 1.403 1.387 1.387 1.391 1.389 1.389 1.390 1.387 1.387 1.386   1.385 1.391 1.384 1.391 1.384  
HSEh1PBE 1.403 1.386 1.386 1.391 1.389 1.389 1.390 1.387 1.387 1.386   1.384 1.391 1.384 1.391 1.384  
TPSSh   1.392 1.392 1.396 1.396 1.394 1.397 1.392   1.390   1.389 1.396 1.389 1.396 1.389  
wB97X-D     1.293   1.293   1.293   1.291     1.290 1.293 1.290   1.290  
B97D3   1.297     1.296   1.297   1.295   1.294 1.391   1.294   1.390  
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 aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 1.417 1.396 1.396 1.404 1.391 1.391 1.393 1.394 1.394 1.388   1.241 1.400 1.388 1.402 1.387  
MP2=FULL 1.421 1.396 1.396 1.404 1.390 1.389 1.392 1.392 1.392 1.383   1.387 1.399 1.380 1.400 1.382  
MP3         1.391   1.392         1.388 1.400 1.387      
MP3=FULL         1.391   1.393         1.387 1.399 1.380      
MP4   1.401     1.397       1.400     dnf 1.406 dnf 1.408    
MP4=FULL   1.401     1.396       1.399       1.405 dnf dnf    
B2PLYP 1.411 1.391 1.391 1.397 1.392 1.392 1.394 1.391 1.391 1.388   1.388 1.396 1.386 1.397 1.387  
B2PLYP=FULL 1.411 1.393 1.391 1.397 1.393 1.391 1.395 1.391 1.391 1.387   1.388 1.396 1.385 1.396 1.386  
Configuration interaction CID   1.385 1.385 1.393 1.383     1.384                  
CISD   1.386 1.386 1.393 1.384     1.384                  
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 aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   1.398 1.398 1.406 1.394 1.393 dnf 1.396 1.396 1.389   1.390 1.402 1.388 1.403    
QCISD(T)         dnf             dnf dnf   dnf    
Coupled Cluster CCD   1.395 1.395 1.404 1.391 1.391 dnf 1.393 1.393 1.387   1.388 1.400 1.386 1.401    
CCSD         1.393         1.389   1.389 1.401 dnf 1.402    
CCSD=FULL         1.391         1.384   1.388 1.400 1.380 1.401 dnf  
CCSD(T)         1.397             dnf   dnf dnf    
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 aug-cc-pVDZ aug-cc-pVTZ 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 1.408 1.405 1.399 1.393 1.393 1.393     1.286
density functional B3LYP 1.419 1.414 1.409 1.401 1.403 1.403     1.292
PBEPBE                 1.294
Moller Plesset perturbation MP2 1.434 1.416 1.420 1.401 1.417 1.417     1.292
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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