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IV.D.1. (XII.C.1.)

Geometry Comparison

ClO (Monochlorine monoxide)


distance is atom 1 (O) to atom 2 (Cl)

Experimental bond length is 1.596  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical AM1 1.659
PM3 1.568
PM6 1.584
composite G2 1.621
G3 1.621
G3B3 1.619
G4 1.605
CBS-Q 1.619

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 cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ
hartree fock HF 1.774 dnf 1.689 dnf 1.621 1.621 1.619 1.623 1.623 1.596 1.581 1.623 1.634 1.595 1.586 1.625 1.593 1.586 1.585 1.631 1.585 1.583
ROHF   1.748 1.673   1.622 1.622 1.620 1.623         1.634 1.600               1.583
density functional LSDA 1.746 1.736 1.640 1.734 1.591 1.591 1.588 1.596 1.596 1.564     1.602 1.566   1.593           1.552
SVWN   1.736         1.588                             1.552
BLYP 1.785 1.787 1.700 1.785 1.644 1.644 1.641 1.654 1.654 1.617     1.656 1.619   1.644           1.603
B1B95 1.751 1.747 1.655 1.744 1.597 1.599 1.595 1.605 1.605 1.574     1.611 1.572   1.599     1.563     1.559
B3LYP 1.764 1.764 1.675 1.762 1.619 1.619 1.616 1.626 1.626 1.593 1.576 1.622 1.631 1.593 1.584 1.620 1.590 1.582 1.581 1.628 1.581 1.578
B3LYPultrafine         1.619                       1.603         1.578
B3PW91 1.756 1.752 1.661 1.750 1.606 1.606 1.602 1.611 1.611 1.580     1.617 1.580   1.607           1.566
mPW1PW91 1.751 1.748 1.656 1.747 1.601 1.601 1.597 1.606 1.607 1.576     1.612 1.576   1.603           1.562
M06-2X         1.597                                 1.558
PBEPBE 1.770 1.766     1.621 1.621 1.618 1.629 1.629 1.595 1.580   1.632 1.597     1.594   1.584     1.582
PBEPBEultrafine         1.621                                 1.582
PBE1PBE         1.600                                 1.561
HSEh1PBE         1.602                                 1.562
TPSSh         1.620   1.618             1.605               1.579
Moller Plesset perturbation MP2 1.720 1.704 1.662 1.696 1.613 1.609 1.604 1.608 1.608 1.573   1.609 1.622 1.593 1.556 1.613 1.567 1.554 1.558 1.618 1.558 1.554
MP2=FULL   1.704     1.612 1.607 1.602 1.607 1.607       1.621 1.591 1.552 1.611     1.555 1.617 1.556 1.551
ROMP2                                           1.555
MP3         1.625   1.623                             1.575
MP3=FULL         1.622   1.620                             1.572
MP4         1.625     1.624           1.588               1.572
MP4=FULL                                           1.569
B2PLYP         1.614                 1.600               1.569
B2PLYP=FULL                                           1.569
Configuration interaction CID         1.622     1.619                           1.568
CISD         1.622                                 1.567
Quadratic configuration interaction QCISD   1.812     1.631   1.628 1.631 1.631       1.648 1.595         1.584     1.581
QCISD(T)         1.635     1.636                           1.584
Coupled Cluster CCD         1.625     1.624         1.639           1.577     1.573
CCSD         1.627     1.627                           1.576
CCSD=FULL                                           1.572
CCSD(T)   1.819     1.633 1.633 1.629 1.633 1.633   1.578   1.649 1.596   1.639 1.593   1.584 1.645 1.584 1.581
CCSD(T)=FULL         1.630               1.648 1.593         1.580 1.643 1.581 1.579

Calculated bond length in Å
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF   1.627 dnf 1.626   dnf
density functional B1B95 1.748 1.610        
B3LYP 1.767 1.635 1.764 1.632   1.764
Moller Plesset perturbation MP2 1.694 1.622 1.692 1.618   1.689
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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