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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 |
|---|
| Boron, amminetrichloro-; Borane, trichloro-, monoammoniate; Trichloroborane monoammoniate; Trichloroborane, compd. with ammonia (1:1); |
| INChI | INChIKey | SMILES | IUPAC name |
|---|---|---|---|
| InChI=1S/BCl3H3N/c2-1(3,4)5/h5H3 | [NH3+][B-](Cl)(Cl)Cl |
| State | Conformation |
|---|---|
| 1A1 | C3V |
| 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 C3v
| Description | Value | unc. | Connectivity | Reference | Comment | |||
|---|---|---|---|---|---|---|---|---|
| Atom 1 | Atom 2 | Atom 3 | Atom 4 | |||||
| Atom | x (Å) | y (Å) | z (Å) |
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Bond descriptions
| Bond Type | Count |
|---|---|
| B-N | 1 |
| B-Cl | 3 |
| H-N | 3 |
| Atom 1 | Atom 2 |
|---|---|
| N1 | B2 |
| N1 | H6 |
| N1 | H7 |
| N1 | H8 |
| B2 | Cl3 |
| B2 | Cl5 |
| Cl3 | Cl4 |
| Energy (cm-1) | Degeneracy | reference | description |
|---|
| State | Config | State description | Conf description | Exp. min. | Dipole (Debye) | Reference | comment | Point Group | Components | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| x | y | z | total | dipole | quadrupole | ||||||||
| 1 | 1 | 1A1 | C3v | True | C3v | 1 | 1 | ||||||
| State | Config | State description | Conf description | Exp. min. | Quadrupole (D Å) | Reference | comment | Point Group | Components | |||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| xx | yy | zz | dipole | quadrupole | ||||||||
| 1 | 1 | 1A1 | C3v | True | C3v | 1 | 1 | |||||
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