| |
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 |
|---|
| vinyl-@lambda;2-azane; 2@lambda;3-ethan-1-imine; |
| INChI | INChIKey | SMILES | IUPAC name |
|---|---|---|---|
| InChI=1S/C2H4N/c1-2-3/h2-3H,1H2 | NWMFLNMQDRCAOB-UHFFFAOYSA-N | C=C[NH] |
| State | Conformation |
|---|---|
| 2A" | CS cis |
| 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 Cs
| 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=C | 1 |
| C-N | 1 |
| H-C | 3 |
| H-N | 1 |
| Atom 1 | Atom 2 |
|---|---|
| C1 | C2 |
| C1 | N3 |
| C1 | H4 |
| C2 | H5 |
| C2 | H6 |
| N3 | H7 |
| Energy (cm-1) | Degeneracy | reference | description |
|---|---|---|---|
| 0 | 2 | 2A" |
| State | Config | State description | Conf description | Exp. min. | Quadrupole (D Å) | Reference | comment | Point Group | Components | |||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| xx | yy | zz | dipole | quadrupole | ||||||||
| 1 | 1 | 2A" | CS cis | True | Cs | 2 | 3 | |||||
| 1 | 2 | 2A" | CS trans | False | Cs | 2 | 3 | |||||
| Browse | |
|---|---|
| Previous | Next |