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Geometry Comparison

C4H8O2 (Ethyl acetate)


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

Experimental bond length is 1.508  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical AM1 1.489
PM3 1.502
PM6 1.489
composite G2 1.505
G3 1.505
G3B3 1.512
G4 1.510
CBS-Q 1.507

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 1.539 1.501 1.501 1.493 1.505 1.504 1.503 1.503 1.503 1.505 1.503 1.503 1.502 1.502 1.502 1.504 1.503 1.502 1.505 1.503
density functional LSDA 1.541 1.493 1.493 1.484 1.491 1.490 1.488 1.487 1.487 1.489   1.485 1.490 1.484   1.487 1.484      
BLYP 1.580 1.529 1.529 1.517 1.524 1.523 1.521 1.522 1.522 1.523 1.518 1.519 1.522 1.518   1.520 1.517   1.520 1.517
B1B95 1.548 1.503 1.503 1.493 1.502 1.502 1.499 1.499 1.499 1.501 1.497 1.497 1.499 1.497   1.498 1.496   1.498 1.496
B3LYP 1.562 1.513 1.513 1.503 1.511 1.510 1.509 1.509 1.509 1.510 1.506 1.506 1.510 1.505 1.506 1.508 1.505 1.506 1.508 1.506
B3LYPultrafine   1.513     1.511 1.510 1.509 1.509   1.510 1.506 1.506 1.510 1.505   1.508 1.505   1.508 1.506
B3PW91 1.554 1.509 1.509 1.499 1.507 1.506 1.505 1.504 1.503 1.506 1.502 1.502 1.504 1.501   1.503 1.501   1.504 1.502
mPW1PW91 1.550 1.505 1.505 1.495 1.504 1.503 1.502 1.501 1.501 1.504 1.499 1.500 1.502 1.499   1.501 1.499   1.501 1.499
M06-2X 1.548 1.509 1.509 1.497 1.507 1.506 1.505 1.505 1.504 1.506 1.503 1.503 1.505 1.502   1.504 1.501   1.504 1.501
PBEPBE 1.564 1.519 1.519 1.507 1.515 1.514 1.512 1.512 1.511 1.514 1.509 1.510 1.512 1.509   1.510 1.508   1.511 1.509
PBEPBEultrafine   1.519     1.515 1.514 1.512 1.512   1.514 1.509 1.510 1.512 1.509   1.510 1.508   1.511 1.509
PBE1PBE 1.548 1.505 1.505 1.495 1.504 1.504 1.502 1.501 1.501 1.503 1.499 1.500 1.501 1.499   1.500 1.499   1.501 1.499
HSEh1PBE 1.548 1.504 1.504 1.495 1.504 1.503 1.501 1.501 1.501 1.503 1.499 1.499 1.501 1.499   1.500 1.498   1.501 1.499
TPSSh 1.561 1.515 1.515 1.504 1.512 1.511 1.509 1.509 1.509 1.511 1.506 1.507 1.509 1.507 1.506 1.508 1.506 1.506 1.509 1.506
wB97X-D 1.555 1.508 1.508 1.499 1.508 1.507 1.505 1.505 1.504 1.507 1.503 1.503 1.505 1.503 1.503 1.504 1.502 1.502 1.505 1.502
B97D3 1.568 1.521 1.521 1.510 1.517 1.516 1.514 1.514 1.514 1.516 1.511 1.512 1.514 1.511 1.511 1.513 1.510 1.511 1.513 1.511
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 1.563 1.520 1.520 1.512 1.505 1.505 1.504 1.507 1.508 1.504 1.501 1.503 1.510 1.501 1.498 1.510 1.501 1.499 1.510 1.501
MP2=FULL 1.563 1.520 1.520 1.512 1.503 1.503 1.502 1.505 1.506 1.499 1.497 1.502 1.509 1.494 1.494 1.508 1.494 1.493 1.508 1.496
MP3         1.506   1.505         1.505 1.512 1.503            
MP3=FULL         1.504   1.503         1.504 1.511 1.496            
MP4   1.529     1.511       1.515     1.510 1.517 1.507   1.517 dnf      
MP4=FULL   1.528     1.509       1.513       1.515 dnf            
B2PLYP 1.560 1.514 1.514 1.505 1.508 1.507 1.506 1.507 1.508 1.507 1.504 1.504 1.509 1.503   1.508 1.503   1.508 1.503
B2PLYP=FULL 1.560 1.514 1.514 1.505 1.508 1.507 1.506 1.507 1.507 1.506 1.503 1.504 1.508 1.501   1.507 1.501   1.507 1.502
B2PLYP=FULLultrafine 1.560 1.514 1.514 1.505 1.508 1.507 1.506 1.507 1.507 1.506 1.503 1.504 1.508 1.501   1.507 1.501   1.507 1.502
Configuration interaction CID   1.511 1.511 1.504 1.500     1.501                        
CISD   1.512 1.512 1.504 1.501     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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   1.524 1.524 1.516 1.508 1.508 1.507 1.510 1.512 1.508   1.507 1.514 1.504   1.515 1.504      
QCISD(T)         1.510             1.510 1.517 dnf            
QCISD(T)=FULL         1.509   1.508           1.515 dnf   dnf dnf      
Coupled Cluster CCD   1.522 1.522 1.514 1.507 1.507 1.506 1.509 1.511 1.507   1.506 1.513 1.503   1.514 1.503      
CCSD         1.508             1.507 1.514 1.504            
CCSD=FULL         dnf             1.506 1.512 1.496   1.512 dnf      
CCSD(T)         1.510             dnf 1.516 dnf            
CCSD(T)=FULL         1.508             1.508 1.515 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 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 1.515 1.521 1.508 1.516 1.501 1.501     1.503
density functional BLYP                 1.518
B1B95                 1.497
B3LYP 1.528 1.532 1.520 1.524 1.511 1.511     1.505
B3LYPultrafine                 1.505
B3PW91                 1.502
mPW1PW91                 1.499
M06-2X                 1.502
PBEPBE                 1.509
PBEPBEultrafine                 1.509
PBE1PBE                 1.499
HSEh1PBE                 1.499
TPSSh                 1.506
wB97X-D 1.522 1.526 1.513 1.518 1.506 1.507     1.502
B97D3                 1.511
Moller Plesset perturbation MP2 1.541 1.527 1.531 1.518 1.526 1.526     1.501
MP2=FULL                 1.498
B2PLYP                 1.503
B2PLYP=FULL                 1.502
B2PLYP=FULLultrafine                 1.502
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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