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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Experimental > One molecule all properties | |
| INChI | INChIKey | SMILES | IUPAC name |
|---|---|---|---|
| InChI=1S/F6Se/c1-7(2,3,4,5)6 | LMDVZDMBPZVAIV-UHFFFAOYSA-N | F[Se](F)(F)(F)(F)F |
| State | Conformation |
|---|---|
| 1A1G | OH |
| Property | Value | Uncertainty | units | Reference | Comment |
|---|
| Mode Number | Symmetry | Frequency | Intensity | Comment | Description | ||||
|---|---|---|---|---|---|---|---|---|---|
| Fundamental(cm-1) | Harmonic(cm-1) | Reference | (km mol-1) | unc. | Reference | ||||
| 1 | A1g | 707 | webbook | ||||||
| 2 | Eg | 659 | |||||||
| 3 | T1u | 780 | |||||||
| 4 | T1u | 437 | |||||||
| 5 | T2g | 405 | |||||||
| 6 | T2u | 264 | |||||||
| A | B | C | reference | comment |
|---|
Product of moments of inertia ![]() | ||||
|---|---|---|---|---|
| amu3Å6 | 0 | gm3 cm6 | ||
Point Group Oh
| Description | Value | unc. | Connectivity | Reference | Comment | |||
|---|---|---|---|---|---|---|---|---|
| Atom 1 | Atom 2 | Atom 3 | Atom 4 | |||||
| Atom | x (Å) | y (Å) | z (Å) |
|---|
Bond descriptions
| Bond Type | Count |
|---|---|
| F-Se | 6 |
| Atom 1 | Atom 2 |
|---|---|
| Se1 | F2 |
| Se1 | F3 |
| Se1 | F4 |
| Se1 | F5 |
| Se1 | F6 |
| Se1 | F7 |
| Energy (cm-1) | Degeneracy | reference | description |
|---|---|---|---|
| 0 | 1 | 1A1G |
| State | Config | State description | Conf description | Exp. min. | Dipole (Debye) | Reference | comment | Point Group | Components | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| x | y | z | total | dipole | quadrupole | ||||||||
| 1 | 1 | 1A1G | Oh | True | Oh | 0 | 0 | ||||||
| State | Config | State description | Conf description | Exp. min. | Quadrupole (D Å) | Reference | comment | Point Group | Components | |||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| xx | yy | zz | dipole | quadrupole | ||||||||
| 1 | 1 | 1A1G | Oh | True | Oh | 0 | 0 | |||||
| alpha | unc. | Reference |
|---|---|---|
| 5.320 | 1998Gus/Rui:163 |
| squib | reference | DOI |
|---|---|---|
| 1998Gus/Rui:163 | M Gussoni, R Rui, G Zerbi "Electronic and relaxation contribution to linear molecular polarizability. An analysis of the experimental values" J. Mol. Struct. 447 (1998) 163-215 | 10.1016/S0022-2860(97)00292-5 |
| webbook | NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) | 10.18434/T4D303 |
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