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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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Experimental bond length is 1.673 Å
| Display Options |
|---|
| semi-empirical | AM1 | 1.730 |
|---|---|---|
| PM3 | 1.675 | |
| PM6 | 1.672 | |
| composite | G2 | 1.705 |
| G3 | 1.705 | |
| G3B3 | 1.721 | |
| G4 | 1.718 | |
| CBS-Q | 1.707 |
| 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 | 1.905 | 1.683 | 1.683 | 1.652 | 1.693 | 1.690 | 1.671 | 1.685 | 1.682 | 1.702 | 1.687 | 1.671 | 1.691 | 1.653 | 1.687 | 1.687 | |
| density functional | LSDA | 1.982 | 1.647 | 1.647 | 1.631 | 1.661 | 1.659 | 1.641 | 1.648 | 1.648 | 1.660 | 1.646 | 1.644 | 1.647 | 1.621 | 1.641 | ||
| BLYP | 2.205 | 1.716 | 1.716 | 1.696 | 1.744 | 1.742 | 1.709 | 1.733 | 1.733 | 1.752 | 1.723 | 1.720 | 1.729 | 1.684 | 1.717 | |||
| B1B95 | 2.019 | 1.673 | 1.673 | 1.652 | 1.692 | 1.692 | 1.668 | 1.678 | 1.678 | 1.695 | 1.677 | 1.671 | 1.680 | dnf | 1.674 | |||
| B3LYP | 2.089 | 1.692 | 1.692 | 1.669 | 1.712 | 1.709 | 1.683 | 1.700 | 1.700 | 1.717 | 1.695 | 1.689 | 1.699 | 1.661 | 1.691 | |||
| B3LYPultrafine | 1.692 | 1.712 | 1.709 | 1.683 | 1.700 | 1.695 | 1.689 | 1.699 | 1.661 | 1.691 | ||||||||
| B3PW91 | 2.047 | 1.683 | 1.683 | 1.661 | 1.700 | 1.698 | 1.675 | 1.687 | 1.687 | 1.704 | 1.685 | 1.679 | 1.688 | 1.654 | 1.682 | |||
| mPW1PW91 | 2.015 | 1.676 | 1.676 | 1.654 | 1.692 | 1.689 | 1.668 | 1.679 | 1.679 | 1.695 | 1.678 | 1.671 | 1.681 | 1.648 | 1.675 | |||
| M06-2X | 1.944 | 1.669 | 1.669 | 1.651 | 1.695 | 1.693 | 1.674 | 1.681 | 1.681 | 1.696 | 1.677 | 1.677 | 1.673 | 1.680 | 1.653 | 1.675 | ||
| PBEPBE | 2.123 | 1.694 | 1.694 | 1.675 | 1.716 | 1.714 | 1.687 | 1.701 | 1.702 | 1.719 | 1.697 | 1.694 | 1.701 | 1.665 | 1.693 | |||
| PBEPBEultrafine | 1.694 | 1.716 | 1.714 | 1.687 | 1.701 | 1.697 | 1.694 | 1.701 | 1.665 | 1.693 | ||||||||
| PBE1PBE | 2.007 | 1.673 | 1.673 | 1.652 | 1.689 | 1.689 | 1.665 | 1.676 | 1.676 | 1.691 | 1.675 | 1.668 | 1.678 | 1.645 | 1.672 | |||
| HSEh1PBE | 2.014 | 1.675 | 1.675 | 1.653 | 1.691 | 1.689 | 1.667 | 1.678 | 1.678 | 1.694 | 1.677 | 1.670 | 1.681 | 1.647 | 1.674 | |||
| TPSSh | 2.095 | 1.692 | 1.692 | 1.669 | 1.707 | 1.704 | 1.680 | 1.694 | 1.693 | 1.709 | 1.690 | 1.687 | 1.693 | 1.661 | 1.686 | |||
| wB97X-D | 2.027 | 1.682 | 1.682 | 1.656 | 1.696 | 1.694 | 1.670 | 1.682 | 1.682 | 1.701 | 1.682 | 1.675 | 1.686 | 1.651 | 1.680 | |||
| B97D3 | 2.161 | 1.717 | 1.717 | 1.695 | 1.746 | 1.744 | 1.711 | 1.729 | 1.729 | 1.754 | 1.718 | 1.725 | 1.720 | 1.731 | 1.688 | 1.721 | 1.722 | |
| 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 | 1.999 | 1.703 | 1.703 | 1.679 | 1.680 | 1.683 | 1.661 | 1.679 | 1.685 | 1.687 | 1.680 | 1.684 | 1.680 | 1.654 | 1.670 | ||
| MP2=FULL | 1.997 | 1.702 | 1.702 | 1.678 | 1.678 | 1.680 | 1.659 | 1.676 | 1.681 | 1.681 | 1.678 | 1.681 | 1.671 | 1.650 | 1.662 | |||
| MP3 | 1.674 | 1.659 | 1.677 | 1.678 | 1.677 | |||||||||||||
| MP3=FULL | 1.693 | 1.693 | 1.668 | 1.672 | 1.674 | 1.657 | 1.670 | 1.676 | 1.678 | 1.676 | 1.676 | 1.668 | 1.651 | 1.661 | ||||
| MP4 | 1.703 | 1.680 | 1.687 | 1.682 | 1.686 | 1.682 | 1.656 | 1.671 | ||||||||||
| MP4=FULL | 1.702 | 1.678 | 1.683 | 1.683 | 1.672 | 1.653 | 1.662 | |||||||||||
| B2PLYP | 2.045 | 1.691 | 1.691 | 1.668 | 1.696 | 1.695 | 1.671 | 1.689 | 1.690 | 1.703 | 1.685 | 1.682 | 1.689 | 1.655 | 1.680 | |||
| B2PLYP=FULL | 2.044 | 1.691 | 1.691 | 1.668 | 1.695 | 1.694 | 1.670 | 1.687 | 1.689 | 1.701 | 1.685 | 1.681 | 1.686 | 1.654 | 1.678 | |||
| B2PLYP=FULLultrafine | 2.044 | 1.691 | 1.691 | 1.668 | 1.695 | 1.694 | 1.670 | 1.687 | 1.689 | 1.701 | 1.685 | 1.681 | 1.686 | 1.654 | 1.678 | |||
| Configuration interaction | CID | 1.689 | 1.689 | 1.662 | 1.672 | 1.669 | ||||||||||||
| CISD | 1.690 | 1.690 | 1.663 | 1.672 | 1.670 | |||||||||||||
| 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 | 1.698 | 1.698 | 1.674 | 1.678 | 1.680 | 1.660 | 1.678 | 1.683 | 1.687 | 1.679 | 1.681 | 1.679 | 1.654 | 1.670 | |||
| QCISD(T) | 1.679 | 1.680 | 1.682 | 1.684 | 1.682 | 1.657 | 1.673 | |||||||||||
| QCISD(T)=FULL | 1.677 | 1.660 | 1.681 | 1.672 | 1.654 | 1.665 | ||||||||||||
| Coupled Cluster | CCD | 1.695 | 1.695 | 1.671 | 1.676 | 1.678 | 1.659 | 1.675 | 1.681 | 1.685 | 1.678 | 1.679 | 1.677 | 1.654 | 1.669 | |||
| CCSD | 1.677 | 1.686 | 1.679 | 1.680 | 1.678 | 1.654 | 1.670 | |||||||||||
| CCSD=FULL | 1.675 | 1.680 | 1.677 | 1.678 | 1.669 | 1.651 | 1.662 | |||||||||||
| CCSD(T) | 1.679 | 1.681 | 1.662 | 1.680 | 1.686 | 1.688 | 1.682 | 1.684 | 1.682 | 1.657 | 1.673 | |||||||
| CCSD(T)=FULL | 1.677 | 1.680 | 1.681 | 1.672 | 1.654 | 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 |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1.647 | 1.695 | 1.642 | 1.686 | 1.636 | 1.636 | 1.704 | ||
| density functional | B3LYP | 1.671 | 1.717 | 1.662 | 1.708 | 1.650 | 1.651 | 1.719 | ||
| PBEPBE | 1.724 | |||||||||
| wB97X-D | 1.657 | 1.698 | 1.648 | 1.687 | 1.642 | 1.643 | ||||
| Moller Plesset perturbation | MP2 | 1.677 | 1.686 | 1.663 | 1.673 | 1.666 | 1.666 | 1.707 |