Geometry Comparison
C5H7N (Cyclobutanecarbonitrile)
distance is atom 3 (C) to atom 6 (C)
Experimental bond length is 1.551 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 |
AM1 |
1.554 |
| PM3 |
1.552 |
| PM6 |
1.559 |
| composite |
CBS-Q |
1.552 |
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 |
| hartree fock |
HF |
1.561 |
1.573 |
1.573 |
1.560 |
1.550 |
1.549 |
1.549 |
1.550 |
1.550 |
1.550 |
1.548 |
1.555 |
1.549 |
1.547 |
1.551 |
1.547 |
| density functional |
LSDA |
1.571 |
1.568 |
1.568 |
1.557 |
1.545 |
1.545 |
1.545 |
1.544 |
1.544 |
1.545 |
|
|
1.545 |
1.541 |
1.546 |
|
| SVWN |
|
1.564 |
|
|
1.545 |
|
1.547 |
|
|
|
|
|
|
|
|
|
| BLYP |
1.603 |
1.601 |
1.601 |
1.590 |
1.578 |
1.578 |
1.579 |
1.578 |
1.578 |
1.578 |
|
|
1.579 |
1.575 |
|
|
| B1B95 |
1.572 |
1.574 |
1.574 |
1.562 |
1.550 |
1.550 |
1.550 |
1.549 |
1.549 |
|
|
|
1.549 |
1.547 |
|
|
| B3LYP |
1.586 |
1.585 |
1.585 |
1.574 |
1.563 |
1.563 |
1.563 |
1.563 |
1.563 |
1.563 |
|
1.563 |
1.563 |
1.559 |
1.564 |
1.560 |
| B3PW91 |
1.578 |
1.579 |
1.579 |
1.568 |
1.556 |
1.556 |
1.556 |
1.556 |
1.556 |
1.556 |
|
|
1.556 |
1.553 |
|
|
| mPW1PW91 |
1.574 |
1.576 |
1.576 |
1.565 |
1.553 |
1.553 |
1.553 |
1.552 |
1.552 |
1.553 |
|
|
1.553 |
1.550 |
|
|
| M06-2X |
|
|
|
|
1.555 |
|
|
|
|
|
|
|
|
|
|
|
| PBEPBE |
1.588 |
1.590 |
1.590 |
1.578 |
1.566 |
1.566 |
1.566 |
1.565 |
1.565 |
1.553 |
|
|
1.565 |
1.563 |
|
|
| HSEh1PBE |
|
|
|
|
1.555 |
|
|
|
|
|
|
|
|
|
|
|
| Moller Plesset perturbation |
MP2FC |
1.585 |
1.587 |
1.587 |
1.579 |
1.552 |
1.550 |
1.552 |
1.555 |
1.555 |
1.553 |
|
1.555 |
1.559 |
|
1.563 |
1.552 |
| MP2FU |
1.585 |
1.587 |
1.587 |
1.579 |
1.550 |
1.549 |
1.550 |
1.553 |
1.553 |
1.547 |
|
|
1.558 |
|
|
|
| MP3 |
|
|
|
|
1.554 |
|
|
|
|
|
|
|
|
|
|
|
| B2PLYP |
|
|
|
|
1.561 |
|
1.562 |
|
|
|
|
|
|
|
|
|
| Configuration interaction |
CID |
|
1.580 |
1.580 |
1.570 |
1.546 |
|
|
1.547 |
|
|
|
|
|
|
|
|
| CISD |
|
1.580 |
1.580 |
1.570 |
1.547 |
|
|
1.548 |
|
|
|
|
|
|
|
|
| Quadratic configuration interaction |
QCISD |
1.592 |
1.592 |
1.592 |
1.582 |
1.555 |
1.554 |
|
1.557 |
1.558 |
|
|
|
1.562 |
|
|
|
| Coupled Cluster |
CCD |
1.592 |
1.590 |
1.590 |
1.581 |
1.554 |
1.553 |
|
1.556 |
|
|
|
|
1.561 |
|
|
|
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 |
1.569 |
1.559 |
1.567 |
1.557 |
1.563 |
1.563 |
| density functional |
B1B95 |
1.575 |
1.564 |
|
|
|
|
| B3LYP |
1.588 |
1.577 |
1.585 |
1.574 |
1.577 |
1.577 |
| Moller Plesset perturbation |
MP2FC |
1.601 |
1.568 |
1.594 |
1.562 |
1.594 |
1.593 |
Values that are outliers may reflect different atom numbering for
different levels of theory.
Please use the error
report form to report problems.
