Geometry Comparison
C2Cl2 (dichloroacetylene)
distance is atom 1 (C) to atom 3 (Cl)
Experimental bond length is 1.612 Å
original data displayed. press to display differences
differences displayed. press to display original data
Calculated bond length in Å
Methods with predefined basis sets
| semi-empirical |
PM6 |
1.704 |
| composite |
G2 |
1.648 |
| G3 |
1.648 |
| G3B3 |
1.650 |
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 |
cc-pV(T+d)Z |
| hartree fock |
HF |
1.705 |
1.703 |
1.642 |
1.703 |
1.648 |
1.648 |
1.648 |
1.646 |
1.646 |
1.641 |
1.637 |
1.652 |
1.651 |
1.643 |
1.653 |
1.643 |
1.639 |
| density functional |
LSDA |
1.701 |
1.687 |
1.624 |
1.690 |
1.629 |
1.629 |
1.628 |
1.625 |
1.625 |
1.617 |
|
|
1.632 |
1.620 |
1.633 |
|
|
| SVWN |
|
1.687 |
|
|
1.629 |
|
1.628 |
|
|
|
|
|
|
|
|
|
|
| BLYP |
1.735 |
1.724 |
1.657 |
1.726 |
1.661 |
1.661 |
1.661 |
1.658 |
1.658 |
1.649 |
|
|
1.664 |
1.653 |
|
|
|
| B1B95 |
1.710 |
1.697 |
1.634 |
1.699 |
1.637 |
1.638 |
1.638 |
1.635 |
1.635 |
1.629 |
|
|
1.640 |
1.630 |
1.641 |
|
|
| B3LYP |
1.722 |
1.710 |
1.646 |
1.711 |
1.650 |
1.650 |
1.650 |
1.647 |
|
1.639 |
1.635 |
1.652 |
1.653 |
1.642 |
1.654 |
1.642 |
1.636 |
| B3LYPultrafine |
|
|
|
|
1.650 |
|
|
|
|
|
|
|
|
|
|
|
|
| B3PW91 |
|
1.701 |
1.637 |
1.702 |
1.641 |
1.641 |
1.641 |
1.637 |
|
1.631 |
|
|
1.644 |
1.634 |
|
|
|
| mPW1PW91 |
|
1.697 |
1.635 |
1.699 |
1.638 |
1.638 |
1.638 |
1.635 |
1.635 |
1.629 |
|
|
1.641 |
1.632 |
|
|
|
| M06-2X |
|
|
|
|
1.646 |
|
|
|
|
|
|
|
|
|
|
|
|
| PBEPBE |
|
1.709 |
|
|
1.647 |
1.647 |
1.647 |
1.644 |
1.643 |
1.637 |
1.632 |
|
1.649 |
1.640 |
|
1.639 |
|
| PBEPBEultrafine |
|
|
|
|
1.647 |
|
|
|
|
|
|
|
|
|
|
|
|
| HSEh1PBE |
|
|
|
|
1.638 |
|
|
|
|
|
|
|
|
|
|
|
|
| Moller Plesset perturbation |
MP2FC |
|
1.736 |
1.655 |
1.737 |
1.644 |
1.644 |
1.645 |
1.641 |
1.641 |
1.635 |
|
1.649 |
1.654 |
1.638 |
1.657 |
|
1.633 |
| MP2FU |
|
1.736 |
1.655 |
1.737 |
1.642 |
1.642 |
1.642 |
1.640 |
|
|
|
|
1.652 |
1.633 |
1.654 |
|
1.627 |
| MP3 |
|
|
|
|
1.650 |
|
|
|
|
|
|
|
|
|
|
|
|
| MP4 |
|
1.744 |
|
|
1.654 |
|
|
|
|
|
|
|
|
|
|
|
|
| B2PLYP |
|
|
|
|
1.648 |
|
1.648 |
|
|
|
|
|
|
|
|
|
|
| Configuration interaction |
CID |
|
|
|
|
1.646 |
|
|
|
|
|
|
|
|
|
|
|
|
| CISD |
|
|
|
|
1.647 |
|
|
|
|
|
|
|
|
|
|
|
|
| Quadratic configuration interaction |
QCISD |
|
1.743 |
1.665 |
1.745 |
1.654 |
1.654 |
|
1.651 |
1.651 |
|
|
|
1.663 |
1.647 |
|
|
|
| Coupled Cluster |
CCD |
|
1.741 |
1.663 |
1.743 |
1.653 |
1.653 |
|
1.649 |
|
|
|
|
1.662 |
|
|
|
|
| CCSD |
|
|
|
|
1.653 |
|
|
|
|
|
|
|
|
|
|
|
|
| CCSD(T) |
|
|
|
|
1.655 |
|
|
|
|
|
|
|
|
1.649 |
|
|
|
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 |
1.707 |
1.660 |
1.702 |
1.661 |
1.691 |
1.697 |
| density functional |
B1B95 |
1.715 |
1.658 |
|
|
|
|
| B3LYP |
1.725 |
1.667 |
1.722 |
1.668 |
1.706 |
1.709 |
| Moller Plesset perturbation |
MP2FC |
1.747 |
1.664 |
1.741 |
1.663 |
1.726 |
1.735 |
Values that are outliers may reflect different atom numbering for
different levels of theory.
Please use the error
report form to report problems.
