Geometry Comparison
C4H5N (Cyclopropanecarbonitrile)
distance is atom 6 (C) to atom 8 (C)
Experimental bond length is 1.472 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 |
PM3 |
1.434 |
| PM6 |
1.400 |
| composite |
G3 |
1.450 |
| G3B3 |
1.441 |
| CBS-Q |
1.451 |
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 |
1.471 |
1.430 |
1.430 |
1.438 |
1.450 |
1.450 |
1.450 |
1.447 |
1.447 |
1.447 |
1.446 |
1.394 |
1.451 |
1.446 |
1.451 |
1.445 |
| density functional |
LSDA |
1.455 |
1.414 |
1.414 |
1.422 |
1.424 |
1.424 |
1.424 |
1.418 |
1.418 |
1.419 |
|
|
1.426 |
1.417 |
1.424 |
|
| SVWN |
|
1.383 |
|
|
1.424 |
|
1.389 |
|
|
|
|
|
|
|
|
|
| BLYP |
1.483 |
1.436 |
1.436 |
1.444 |
1.446 |
1.446 |
1.446 |
1.441 |
1.441 |
1.440 |
|
|
1.448 |
1.439 |
1.447 |
|
| B1B95 |
1.467 |
1.424 |
1.424 |
1.432 |
1.436 |
1.436 |
1.436 |
1.431 |
1.431 |
1.432 |
|
|
1.437 |
1.429 |
1.436 |
|
| B3LYP |
1.475 |
1.429 |
1.429 |
1.437 |
1.441 |
1.441 |
1.441 |
1.436 |
|
1.436 |
1.434 |
1.390 |
1.443 |
1.434 |
|
|
| B3LYPultrafine |
|
|
|
|
1.441 |
|
1.441 |
|
|
|
|
|
|
|
|
|
| B3PW91 |
|
1.426 |
1.426 |
1.434 |
1.438 |
1.438 |
1.438 |
1.433 |
|
1.434 |
|
|
1.439 |
1.431 |
1.438 |
|
| mPW1PW91 |
|
1.425 |
|
1.432 |
1.437 |
1.437 |
1.437 |
1.432 |
1.432 |
1.433 |
|
|
1.437 |
|
1.437 |
|
| M06-2X |
|
|
|
|
1.396 |
|
|
|
|
|
|
|
|
|
|
|
| PBEPBE |
|
1.431 |
|
|
1.440 |
1.440 |
1.440 |
1.435 |
1.435 |
1.436 |
1.434 |
|
1.442 |
1.434 |
|
|
| PBEPBEultrafine |
|
|
|
|
1.440 |
|
|
|
|
|
|
|
|
|
|
|
| HSEh1PBE |
|
|
|
|
1.393 |
|
|
|
|
|
|
|
|
|
|
|
| Moller Plesset perturbation |
MP2FC |
|
1.442 |
1.442 |
1.454 |
1.442 |
1.441 |
1.442 |
1.440 |
1.440 |
|
|
1.391 |
1.448 |
1.434 |
|
|
| MP2FU |
|
|
|
|
1.439 |
1.439 |
1.440 |
1.439 |
|
|
|
|
|
|
|
|
| MP3 |
|
|
|
|
1.449 |
|
|
|
|
|
|
|
|
|
|
|
| B2PLYP |
|
|
|
|
1.395 |
|
1.395 |
|
|
|
|
|
|
|
|
|
| Configuration interaction |
CID |
|
|
|
|
1.445 |
|
|
|
|
|
|
|
|
|
|
|
| CISD |
|
|
|
|
1.445 |
|
|
|
|
|
|
|
|
|
|
|
| Quadratic configuration interaction |
QCISD |
|
1.449 |
|
|
|
|
|
|
1.451 |
|
|
|
|
|
|
|
| Coupled Cluster |
CCD |
|
|
|
|
1.450 |
|
|
|
|
|
|
|
|
|
|
|
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 |
1.464 |
1.467 |
1.456 |
1.461 |
1.447 |
1.447 |
| density functional |
B1B95 |
1.460 |
1.458 |
|
|
|
|
| B3LYP |
1.466 |
1.463 |
1.457 |
1.454 |
1.446 |
1.446 |
| Moller Plesset perturbation |
MP2FC |
1.486 |
1.464 |
1.474 |
1.454 |
1.467 |
1.467 |
Values that are outliers may reflect different atom numbering for
different levels of theory.
Please use the error
report form to report problems.
