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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 |
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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 |
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InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2 | HZAXFHJVJLSVMW-UHFFFAOYSA-N | NCCO | 2-Aminoethan-1-ol |
State | Conformation |
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1A' | CS |
Property | Value | Uncertainty | units | Reference | Comment |
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Mode Number | Symmetry | Frequency | Intensity | Comment | Description | ||||
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Fundamental(cm-1) | Harmonic(cm-1) | Reference | (km mol-1) | unc. | Reference |
A | B | C | reference | comment |
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Product of moments of inertia ![]() | ||||
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amu3Å6 | 0 | gm3 cm6 |
Point Group C1
Description | Value | unc. | Connectivity | Reference | Comment | |||
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Atom 1 | Atom 2 | Atom 3 | Atom 4 |
Atom | x (Å) | y (Å) | z (Å) |
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Bond descriptions
Bond Type | Count |
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C-N | 1 |
C-C | 1 |
C-O | 1 |
H-C | 4 |
H-N | 2 |
H-O | 1 |
Atom 1 | Atom 2 |
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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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