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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 | |
| Other names |
|---|
| MEA; Ethanol, 2-amino-; β-Aminoethanol; β-Aminoethyl alcohol; β-Hydroxyethylamine; Aminoethanol; Colamine; Ethanolamine; 2-Amino-1-Ethanol; β-Ethanolamine; 2-Aminoethan-1-ol; |
| INChI | INChIKey | SMILES | IUPAC name |
|---|---|---|---|
| InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2 | HZAXFHJVJLSVMW-UHFFFAOYSA-N | NCCO | 2-Aminoethan-1-ol |
| State | Conformation |
|---|---|
| 1A' | CS |
| 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 C1
| 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 |
|---|---|
| C-N | 1 |
| C-C | 1 |
| C-O | 1 |
| H-C | 4 |
| H-N | 2 |
| H-O | 1 |
| Atom 1 | Atom 2 |
|---|---|
| N1 | C2 |
| N1 | H5 |
| N1 | H6 |
| C2 | C3 |
| C2 | H7 |
| C2 | H8 |
| C3 | O4 |
| C3 | H9 |
| C3 | H10 |
| O4 | H11 |
| Energy (cm-1) | Degeneracy | reference | description |
|---|---|---|---|
| 0 | 1 | 1A' |
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