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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 |
|---|
| β-Aminoethylamine; 1,2-Diaminoaethan; 1,2-Diamino-ethaan; 1,2-Diaminoethane; 1,2-Diamino-ethano; 1,2-Ethanediamine; 1,2-Ethylenediamine; Aethaldiamin; Aethylenediamin; Diaminoethane; Dimethylenediamine; Ethane-1,2-diamine; Ethyleendiamine; Ethylendiamine; Ethylenediamine; beta-Aminoethylamine; en; |
| INChI | INChIKey | SMILES | IUPAC name |
|---|---|---|---|
| InChI=1S/C2H8N2/c3-1-2-4/h1-4H2 | PIICEJLVQHRZGT-UHFFFAOYSA-N | NCCN | Ethane-1,2-diamine |
| State | Conformation |
|---|---|
| 1Ag | C2H |
| Property | Value | Uncertainty | units | Reference | Comment |
|---|---|---|---|---|---|
Entropy (298.15K) ![]() |
J K-1 mol-1 | ||||
Integrated Heat Capacity (0 to 298.15K) ![]() |
kJ mol-1 |
| 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 | |||||
| rCC | 1.545 | 1 | 2 | 1976Hellwege(II/7) | ||||
| rCN | 1.469 | 1 | 3 | 1976Hellwege(II/7) | ||||
| rCH | 1.109 | 1 | 11 | 1976Hellwege(II/7) | ||||
| aCCN | 110.2 | 1 | 2 | 4 | 1976Hellwege(II/7) | |||
| aHCC | 119.9 | 1 | 2 | 9 | 1976Hellwege(II/7) | |||
| aHCH | 112.7 | 11 | 1 | 12 | 1976Hellwege(II/7) | |||
| dNCCN | 64 | 3 | 1 | 2 | 4 | 1976Hellwege(II/7) | ||
| Atom | x (Å) | y (Å) | z (Å) |
|---|
Bond descriptions
| Bond Type | Count |
|---|---|
| H-C | 4 |
| H-N | 4 |
| C-C | 1 |
| C-N | 2 |
| Atom 1 | Atom 2 |
|---|---|
| C1 | C2 |
| C1 | N3 |
| C1 | H11 |
| C1 | H12 |
| C2 | N4 |
| C2 | H9 |
| C2 | H10 |
| N3 | H7 |
| N3 | H8 |
| N4 | H5 |
| N4 | H6 |
| Energy (cm-1) | Degeneracy | reference | description |
|---|---|---|---|
| 0 | 1 | 1Ag |
| State | Config | State description | Conf description | Exp. min. | Dipole (Debye) | Reference | comment | Point Group | Components | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| x | y | z | total | dipole | quadrupole | ||||||||
| 1 | 1 | 1Ag | C2h | False | C2h | 0 | 3 | ||||||
| 1 | 2 | 1A | C2 | True | 1.990 | NSRDS-NBS10 | DR | 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 | 1Ag | C2h | False | C2h | 0 | 3 | |||||
| 1 | 2 | 1A | C2 | True | C2 | 1 | 3 | |||||
| squib | reference | DOI |
|---|---|---|
| 1976Hellwege(II/7) | Hellwege, KH and AM Hellwege (ed.). Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 7: Structure Data of Free Polyatomic Molecules. Springer-Verlag. Berlin. 1976. | |
| NSRDS-NBS10 | R. D. Nelson Jr., D. R. Lide, A. A. Maryott "Selected Values of electric dipole moments for molecules in the gas phase" NSRDS-NBS10, 1967 | 10.6028/NBS.NSRDS.10 |
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