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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/Mg.2H2O/h;2*1H2/q+2;;/p-2 | VTHJTEIRLNZDEV-UHFFFAOYSA-L | O[Mg]O |
State | Conformation |
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1Ag | C2H |
Property | Value | Uncertainty | units | Reference | Comment |
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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 |
---|---|
H-O | 2 |
O-Mg | 2 |
Atom 1 | Atom 2 |
---|---|
Mg1 | O2 |
Mg1 | O3 |
O2 | H4 |
O3 | H5 |
Energy (cm-1) | Degeneracy | reference | description |
---|---|---|---|
0 | 1 | 1Ag |
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