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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/H2O4Se/c1-5(2,3)4/h(H2,1,2,3,4) | QYHFIVBSNOWOCQ-UHFFFAOYSA-N | O=[Se](=O)(O)O | |
| InChI=1/H2O4Se/c1-5(2,3)4/h(H2,1,2,3,4)/f/h1-2H | QYHFIVBSNOWOCQ-KRMADWITNA-N | O=[Se](=O)(O)O |
| State | Conformation |
|---|---|
| 1A | C2 |
| 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 | ||||
| A | B | C | reference | comment |
|---|
Product of moments of inertia ![]() | ||||
|---|---|---|---|---|
| amu3Å6 | 0 | gm3 cm6 | ||
Point Group C2
| 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 |
|---|---|
| O=Se | 2 |
| O-Se | 2 |
| H-O | 2 |
| Atom 1 | Atom 2 |
|---|---|
| Se1 | O2 |
| Se1 | O3 |
| Se1 | O4 |
| Se1 | O5 |
| O4 | H6 |
| O5 | H7 |
| Energy (cm-1) | Degeneracy | reference | description |
|---|---|---|---|
| 0 | 1 | 1A |
| State | Config | State description | Conf description | Exp. min. | Dipole (Debye) | Reference | comment | Point Group | Components | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| x | y | z | total | dipole | quadrupole | ||||||||
| 1 | 1 | 1A | C2 | True | C2 | 1 | 3 | ||||||
| State | Config | State description | Conf description | Exp. min. | Quadrupole (D Å) | Reference | comment | Point Group | Components | |||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| xx | yy | zz | dipole | quadrupole | ||||||||
| 1 | 1 | 1A | C2 | True | C2 | 1 | 3 | |||||
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