| |
Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Home > Geometry > Comparisons > Bonds, angles OR Comparisons > Geometry > Bonds, angles | |
Experimental bond length is 1.597 Å
| Display Options |
|---|
| semi-empirical | AM1 | 1.683 |
|---|---|---|
| PM3 | 1.672 | |
| PM6 | 1.628 | |
| composite | G2 | 1.589 |
| G3 | 1.589 | |
| G3B3 | 1.650 | |
| G4 | 1.636 | |
| CBS-Q | 1.593 |
| 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 | cc-pV(D+d)Z | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | cc-pCVTZ | aug-cc-pCVTZ | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1.796 | 1.673 | 1.601 | 1.699 | 1.579 | 1.579 | 1.578 | 1.579 | 1.579 | 1.554 | 1.573 | 1.591 | 1.549 | 1.581 | 1.549 | 1.580 | 1.543 | 1.543 | 1.543 | 1.677 | ||
| ROHF | 1.580 | 1.543 | |||||||||||||||||||||
| density functional | LSDA | 1.877 | 1.674 | 1.805 | 1.642 | 1.642 | 1.647 | 1.662 | 1.662 | 1.616 | 1.652 | 1.662 | 1.620 | 1.651 | 1.619 | 1.643 | 1.609 | 1.609 | 1.610 | ||||
| BLYP | 1.936 | 1.867 | 1.746 | 1.910 | 1.701 | 1.701 | 1.708 | 1.730 | 1.730 | 1.674 | 1.715 | 1.726 | 1.678 | 1.709 | 1.676 | 1.705 | 1.667 | 1.665 | 1.667 | 1.664 | |||
| B1B95 | 1.864 | 1.653 | 1.768 | 1.626 | 1.626 | 1.628 | 1.638 | 1.638 | 1.603 | 1.629 | 1.643 | 1.601 | 1.632 | 1.600 | 1.629 | 1.593 | 1.592 | 1.593 | 1.592 | ||||
| B3LYP | 1.883 | 1.779 | 1.682 | 1.793 | 1.650 | 1.650 | 1.654 | 1.667 | 1.667 | 1.626 | 1.656 | 1.669 | 1.627 | 1.657 | 1.625 | 1.653 | 1.618 | 1.616 | 1.618 | 1.616 | |||
| B3LYPultrafine | 1.779 | 1.651 | 1.651 | 1.654 | 1.667 | 1.656 | 1.669 | 1.626 | 1.657 | 1.625 | 1.653 | 1.617 | 1.616 | 1.617 | 1.616 | ||||||||
| B3PW91 | 1.875 | 1.766 | 1.669 | 1.783 | 1.639 | 1.639 | 1.641 | 1.653 | 1.653 | 1.616 | 1.642 | 1.656 | 1.614 | 1.645 | 1.613 | 1.641 | 1.605 | 1.604 | 1.605 | 1.604 | |||
| mPW1PW91 | 1.865 | 1.753 | 1.658 | 1.770 | 1.630 | 1.630 | 1.632 | 1.642 | 1.642 | 1.607 | 1.632 | 1.646 | 1.605 | 1.636 | 1.604 | 1.632 | 1.597 | 1.596 | 1.597 | 1.595 | |||
| M06-2X | 1.838 | 1.724 | 1.732 | 1.744 | 1.615 | 1.615 | 1.616 | 1.624 | 1.624 | 1.595 | 1.586 | 1.616 | 1.629 | 1.593 | 1.621 | 1.593 | 1.617 | 1.586 | 1.586 | 1.587 | 1.586 | ||
| PBEPBE | 1.920 | 1.840 | 1.717 | 1.893 | 1.677 | 1.677 | 1.682 | 1.702 | 1.702 | 1.653 | 1.642 | 1.688 | 1.700 | 1.654 | 1.685 | 1.652 | 1.681 | 1.643 | 1.642 | 1.644 | 1.641 | ||
| PBEPBEultrafine | 1.840 | 1.677 | 1.677 | 1.683 | 1.702 | 1.688 | 1.701 | 1.653 | 1.686 | 1.652 | 1.681 | 1.643 | 1.641 | 1.643 | 1.641 | ||||||||
| PBE1PBE | 1.862 | 1.656 | 1.770 | 1.628 | 1.628 | 1.630 | 1.641 | 1.641 | 1.606 | 1.631 | 1.645 | 1.604 | 1.635 | 1.603 | 1.631 | 1.596 | 1.595 | 1.596 | 1.595 | ||||
| HSEh1PBE | 1.864 | 1.754 | 1.659 | 1.773 | 1.631 | 1.631 | 1.633 | 1.644 | 1.644 | 1.608 | 1.634 | 1.648 | 1.606 | 1.637 | 1.606 | 1.633 | 1.598 | 1.597 | 1.598 | 1.597 | |||
| TPSSh | 1.892 | 1.789 | 1.687 | 1.803 | 1.654 | 1.654 | 1.657 | 1.670 | 1.670 | 1.631 | 1.659 | 1.673 | 1.629 | 1.661 | 1.628 | 1.657 | 1.620 | 1.619 | 1.620 | ||||
| wB97X-D | 1.872 | 1.753 | 1.660 | 1.769 | 1.630 | 1.630 | 1.631 | 1.642 | 1.642 | 1.606 | 1.631 | 1.646 | 1.604 | 1.635 | 1.603 | 1.631 | 1.596 | 1.594 | 1.596 | 1.594 | |||
| B97D3 | 1.882 | 1.780 | 1.795 | 1.810 | 1.638 | 1.803 | 1.771 | 1.773 | 1.646 | ||||||||||||||
| 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 | cc-pV(D+d)Z | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | cc-pCVTZ | aug-cc-pCVTZ | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | dnf | 1.770 | 1.667 | 1.791 | 1.637 | 1.637 | 1.641 | 1.644 | 1.644 | 1.610 | 1.635 | 1.657 | 1.605 | 1.648 | 1.606 | 1.643 | 1.598 | 1.598 | 1.597 | 1.598 | ||
| MP2=FULL | dnf | 1.770 | 1.667 | 1.791 | 1.635 | 1.635 | 1.639 | 1.644 | 1.644 | 1.604 | 1.634 | 1.657 | 1.603 | 1.646 | 1.602 | 1.643 | 1.595 | 1.595 | 1.595 | 1.596 | |||
| ROMP2 | 1.643 | 1.598 | 1.599 | 1.598 | |||||||||||||||||||
| MP3 | 1.632 | 1.633 | 1.627 | 1.650 | 1.595 | 1.636 | 1.587 | 1.587 | 1.587 | ||||||||||||||
| MP3=FULL | 1.784 | 1.665 | 1.798 | 1.629 | 1.629 | 1.631 | 1.635 | 1.635 | 1.596 | 1.626 | 1.650 | 1.593 | 1.635 | 1.591 | 1.635 | 1.585 | 1.584 | 1.585 | |||||
| MP4 | 1.825 | 1.650 | 1.666 | 1.654 | 1.677 | 1.619 | 1.664 | 1.621 | 1.661 | 1.611 | 1.613 | 1.611 | |||||||||||
| MP4=FULL | 1.824 | 1.647 | 1.665 | 1.676 | 1.617 | 1.661 | 1.617 | 1.659 | 1.609 | 1.609 | 1.610 | ||||||||||||
| B2PLYP | 1.906 | 1.773 | 1.674 | 1.793 | 1.644 | 1.644 | 1.649 | 1.659 | 1.659 | 1.619 | 1.648 | 1.664 | 1.618 | 1.654 | 1.618 | 1.648 | 1.609 | 1.609 | 1.609 | 1.609 | |||
| B2PLYP=FULL | 1.906 | 1.773 | 1.674 | 1.793 | 1.643 | 1.643 | 1.648 | 1.659 | 1.659 | 1.618 | 1.648 | 1.664 | 1.617 | 1.653 | 1.617 | 1.648 | 1.609 | 1.608 | 1.609 | 1.608 | |||
| B2PLYP=FULLultrafine | 1.907 | 1.773 | 1.674 | 1.793 | 1.644 | 1.643 | 1.648 | 1.659 | 1.659 | 1.617 | 1.648 | 1.664 | 1.617 | 1.653 | 1.617 | 1.648 | 1.608 | 1.608 | 1.609 | 1.608 | |||
| Configuration interaction | CID | 1.732 | 1.639 | 1.752 | 1.608 | 1.606 | 1.609 | 1.561 | 1.560 | 1.561 | |||||||||||||
| CISD | 1.733 | 1.640 | 1.755 | 1.609 | 1.608 | 1.611 | 1.562 | 1.561 | 1.562 | ||||||||||||||
| 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 | cc-pV(D+d)Z | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | cc-pCVTZ | aug-cc-pCVTZ | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 1.787 | 1.674 | 1.810 | 1.637 | 1.637 | 1.641 | 1.645 | 1.645 | 1.606 | 1.635 | 1.659 | 1.600 | 1.645 | 1.600 | 1.644 | 1.592 | 1.592 | 1.592 | ||||
| QCISD(T) | 1.650 | 1.664 | 1.652 | 1.677 | 1.615 | 1.661 | 1.615 | 1.660 | 1.607 | 1.607 | 1.606 | ||||||||||||
| QCISD(T)=FULL | 1.647 | 1.652 | 1.676 | 1.613 | 1.659 | 1.611 | 1.659 | 1.604 | 1.603 | 1.605 | |||||||||||||
| Coupled Cluster | CCD | 1.779 | 1.665 | 1.794 | 1.631 | 1.631 | 1.632 | 1.635 | 1.635 | 1.600 | 1.626 | 1.649 | 1.593 | 1.636 | 1.593 | 1.635 | 1.586 | 1.586 | 1.586 | ||||
| CCSD | 1.635 | 1.603 | 1.631 | 1.655 | 1.597 | 1.641 | 1.596 | 1.640 | 1.590 | 1.589 | 1.589 | 1.589 | |||||||||||
| CCSD=FULL | 1.632 | 1.597 | 1.630 | 1.654 | 1.595 | 1.639 | 1.593 | 1.639 | 1.587 | 1.585 | 1.587 | 1.586 | |||||||||||
| CCSD(T) | 1.649 | 1.649 | 1.661 | 1.649 | 1.674 | 1.613 | 1.658 | 1.613 | 1.658 | 1.605 | 1.605 | 1.604 | |||||||||||
| CCSD(T)=FULL | 1.645 | 1.648 | 1.673 | 1.610 | 1.656 | 1.610 | 1.657 | 1.602 | 1.602 | 1.603 | |||||||||||||
| 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 | cc-pV(D+d)Z | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | cc-pCVTZ | aug-cc-pCVTZ | daug-cc-pVTZ |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1.715 | 1.584 | 1.708 | 1.582 | 1.708 | 1.702 | 1.568 | ||
| density functional | B3LYP | 1.809 | 1.662 | 1.801 | 1.661 | 1.813 | 1.806 | 1.632 | ||
| PBEPBE | 1.648 | |||||||||
| wB97X-D | 1.787 | 1.640 | 1.780 | 1.639 | 1.790 | 1.779 | ||||
| Moller Plesset perturbation | MP2 | 1.795 | 1.654 | 1.790 | 1.651 | 1.786 | 1.790 | 1.717 |