Geometry Comparison
C3H4N2 (1H-Pyrazole)
distance is atom 5 (H) to atom 6 (C)
Experimental bond length is 1.083 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 |
1.088 |
| PM6 |
1.020 |
| composite |
G3 |
1.071 |
| G3B3 |
1.082 |
| CBS-Q |
1.074 |
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 |
1.081 |
1.064 |
1.064 |
1.065 |
1.071 |
1.071 |
1.071 |
1.071 |
1.071 |
1.071 |
1.070 |
1.044 |
1.078 |
1.069 |
1.077 |
1.069 |
| density functional |
LSDA |
1.097 |
1.086 |
1.086 |
1.087 |
1.091 |
1.091 |
1.091 |
1.090 |
1.089 |
1.089 |
|
|
1.097 |
1.087 |
1.095 |
|
| BLYP |
1.104 |
1.084 |
1.084 |
1.086 |
1.089 |
1.088 |
1.088 |
1.087 |
1.086 |
1.087 |
|
|
1.095 |
1.083 |
1.093 |
|
| B1B95 |
1.094 |
1.075 |
1.075 |
1.076 |
1.080 |
1.080 |
1.080 |
1.080 |
1.079 |
1.079 |
|
|
1.087 |
1.076 |
1.084 |
|
| B3LYP |
1.096 |
1.077 |
1.077 |
1.078 |
1.082 |
1.082 |
1.081 |
1.081 |
|
1.080 |
1.078 |
1.043 |
1.088 |
1.077 |
|
|
| B3LYPultrafine |
|
|
|
|
1.082 |
|
1.081 |
|
|
|
|
|
|
|
|
|
| B3PW91 |
|
1.077 |
1.077 |
1.078 |
1.083 |
1.082 |
1.082 |
1.081 |
|
1.081 |
|
|
1.088 |
1.079 |
1.086 |
|
| mPW1PW91 |
|
1.076 |
|
1.076 |
1.081 |
1.080 |
1.080 |
1.080 |
1.079 |
1.079 |
|
|
1.087 |
|
1.085 |
|
| M06-2X |
|
|
|
|
1.044 |
|
|
|
|
|
|
|
|
|
|
|
| PBEPBE |
|
1.086 |
|
|
1.090 |
1.090 |
1.089 |
1.089 |
1.088 |
1.088 |
1.086 |
|
1.096 |
1.086 |
|
|
| PBEPBEultrafine |
|
|
|
|
1.090 |
|
|
|
|
|
|
|
|
|
|
|
| Moller Plesset perturbation |
MP2FC |
|
1.078 |
1.078 |
1.082 |
1.082 |
1.077 |
1.077 |
1.081 |
1.081 |
1.078 |
|
1.042 |
1.090 |
|
|
|
| MP2FU |
|
|
|
|
1.082 |
1.076 |
1.076 |
1.081 |
|
|
|
|
|
|
|
|
| MP3 |
|
|
|
|
1.081 |
|
|
|
|
|
|
|
|
|
|
|
| Configuration interaction |
CID |
|
|
|
|
1.076 |
|
|
|
|
|
|
|
|
|
|
|
| CISD |
|
|
|
|
1.076 |
|
|
|
|
|
|
|
|
|
|
|
| Quadratic configuration interaction |
QCISD |
|
1.082 |
|
|
1.084 |
|
|
|
1.082 |
|
|
|
|
|
|
|
| Coupled Cluster |
CCD |
|
|
|
|
1.083 |
|
|
|
|
|
|
|
|
|
|
|
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 |
1.071 |
1.077 |
1.068 |
1.074 |
1.065 |
1.065 |
| density functional |
B1B95 |
1.086 |
1.090 |
|
|
|
|
| B3LYP |
1.087 |
1.091 |
1.081 |
1.085 |
1.080 |
1.080 |
| Moller Plesset perturbation |
MP2FC |
1.093 |
1.091 |
1.086 |
1.083 |
1.086 |
1.086 |
Values that are outliers may reflect different atom numbering for
different levels of theory.
Please use the error
report form to report problems.
