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Geometry Comparison

C10H8 (Azulene)


distance is atom 7 (C) to atom 8 (C)

Experimental bond length is 1.484  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical AM1 1.485
PM3 1.479
PM6 1.495
composite G2 1.482
G3 1.482
G3B3 1.500
G4 1.497
CBS-Q 1.483

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 1.502 1.494 1.494 1.488 1.485 1.485 1.484 1.484 1.484 1.484   1.483 1.485 1.481 1.485 1.480 dnf
density functional LSDA   1.498     1.485 1.485 1.485 1.483 1.483 1.482   1.482 1.486 1.480 1.485 1.480  
BLYP 1.541 1.527 1.527 1.521 1.511 1.513 1.512 1.512 1.512 1.511   1.510 1.513 1.508   1.508  
B1B95 1.513 1.500 1.500 1.495 1.488 1.488 1.488 1.486 1.486 1.486   1.486 1.488 1.483 1.487 1.483  
B3LYP 1.527 1.513 1.513 1.507 1.500 1.500 1.500 1.499 1.499 1.498   1.494 1.501 1.495 1.500 1.495  
B3LYPultrafine   1.513     1.500 1.500 1.500 1.499       1.497 1.501 1.495 1.500 1.494  
B3PW91 1.520 1.508 1.508 1.502 1.495 1.495 1.495 1.493 1.493 1.493   1.493 1.495 1.490      
mPW1PW91 1.517 1.504 1.504 1.499 1.492 1.492 1.492 1.491 1.490 1.491   1.490 1.493 1.488 1.492 1.487  
M06-2X 1.515 1.507 1.509 1.500 1.494 1.494 1.493 1.493 1.493 1.492   1.492 1.494 1.489 1.493 1.489  
PBEPBE 1.529 1.517 1.517 1.511 1.504 1.504 1.503 1.502 1.502 1.502   1.501 1.504 1.499 1.503 1.499  
PBEPBEultrafine   1.517     1.504 1.504 1.504 1.502       1.501 1.504 1.499 1.503 1.499  
PBE1PBE 1.516 1.504 1.504 1.498 1.492 1.492 1.492 1.490 1.490 1.490   1.490 1.492 1.487 1.492 1.487  
HSEh1PBE 1.516 1.504 1.504 1.499 1.492 1.492 1.492 1.491 1.490 1.491   1.490 1.493 1.488 1.492 1.487  
TPSSh   1.513 1.513 1.506 1.499 1.499 1.499 1.497   1.498   1.496 1.499 1.494 1.498 1.494  
wB97X-D     1.495   1.491   1.491   1.490     1.489 1.491 1.488   1.488  
B97D3   1.499     1.494   1.495   1.494   1.492 1.503   1.492   1.501  
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 1.542 1.534 1.534 1.527 1.503 1.502 1.502 1.505 1.504 1.500   1.492 1.509 1.498 1.509 1.498  
MP2=FULL 1.541 1.534 1.534 1.527 1.501 1.501 1.501 1.502 1.502 1.494   1.500 1.507 1.489 1.507 1.489  
MP3         1.499   1.499         1.498 1.506 1.494      
MP3=FULL         1.498   1.499         1.497 1.505 1.485      
MP4   1.536     1.505       1.508     dnf 1.511 dnf 1.511    
MP4=FULL   1.536     1.504       1.505       1.510 dnf dnf    
B2PLYP 1.528 1.517 1.517 1.510 1.499 1.499 1.498 1.499 1.498 1.497   1.497 1.501 1.495 1.500 1.494  
B2PLYP=FULL 1.528 1.510 1.516 1.510 1.498 1.498 1.498 1.498 1.498 1.495   1.496 1.501 1.492 1.500 1.492  
Configuration interaction CID   1.508 1.508 1.502 1.485     1.485                  
CISD   1.508 1.508 1.502 1.485     1.485                  
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   1.530 1.530 1.523 1.499 1.498 dnf 1.500 1.500 1.495   1.497 1.504 1.491 1.503    
QCISD(T)         dnf             dnf dnf   dnf    
Coupled Cluster CCD   1.534 1.534 1.527 1.501 1.500 dnf 1.502 1.502 1.497   1.499 1.507 1.494 1.506    
CCSD         1.499         1.495   1.497 1.505 dnf 1.504    
CCSD=FULL         1.498         1.489   1.496 1.504 1.483 1.503 dnf  
CCSD(T)         1.504             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 1.503 1.498 1.497 1.492 1.490 1.490     1.488
density functional B3LYP 1.523 1.515 1.518 1.509 1.508 1.508     1.490
PBEPBE                 1.492
Moller Plesset perturbation MP2 1.547 1.518 1.538 1.510 1.539 1.539     1.487
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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