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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 |
|---|
| Antimony trihydride; Hydrogen antimonide; |
| INChI | INChIKey | SMILES | IUPAC name |
|---|---|---|---|
| InChI=1S/Sb.3H | [SbH3] |
| 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 | ||||
| 1 | A1 | 1891 | webbook | sym stretch | |||||
| 2 | A1 | 782 | sym. deform. | ||||||
| 3 | E | 1894 | deg. stretch | ||||||
| 4 | E | 831 | deg. deform | ||||||
| A | B | C | reference | comment |
|---|---|---|---|---|
| 2.96842 | 2.96842 | 2.81732 | 1998Fus/Dil:997-1003 | 121Sb Be |
Product of moments of inertia ![]() | ||||
|---|---|---|---|---|
| 192.9756 | amu3Å6 | 8.83630084169678E-118 | gm3 cm6 | |
Point Group C3v
| Description | Value | unc. | Connectivity | Reference | Comment | |||
|---|---|---|---|---|---|---|---|---|
| Atom 1 | Atom 2 | Atom 3 | Atom 4 | |||||
| rSbH | 1.700 | 0.000 | 1 | 2 | 1998Fus/Dil:997-1003 | re | ||
| aHSbH | 91.55662 | 0.00014 | 2 | 1 | 3 | 1998Fus/Dil:997-1003 | ae | |
| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Sb1 | 0.0000 | 0.0000 | 0.0530 |
| H2 | 0.0000 | 1.4068 | -0.9014 |
| H3 | 1.2183 | -0.7034 | -0.9014 |
| H4 | -1.2183 | -0.7034 | -0.9014 |
| Sb1 | H2 | H3 | H4 | |
|---|---|---|---|---|
| Sb1 | 1.7000 | 1.7000 | 1.7000 | |
| H2 | 1.7000 | 2.4366 | 2.4366 | |
| H3 | 1.7000 | 2.4366 | 2.4366 | |
| H4 | 1.7000 | 2.4366 | 2.4366 |
Experimental Bond Angles (degrees) from cartesians
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| H2 | Sb1 | H3 | 91.557 | H2 | Sb1 | H4 | 91.557 | |
| H3 | Sb1 | H4 | 91.557 |
Bond descriptions
| Bond Type | Count |
|---|---|
| Sb-H | 3 |
| Energy (cm-1) | Degeneracy | reference | description |
|---|
| Ionization Energy | I.E. unc. | vertical I.E. | v.I.E. unc. | reference | Comment |
|---|---|---|---|---|---|
| 9.400 | 0.020 | webbook | upper limit |
| 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 | |||||
| squib | reference | DOI |
|---|---|---|
| 1998Fus/Dil:997-1003 | L Fusina, G Di Lonardo, P De Natale "The ground state spectroscopic parameters and molecular geometry of SbH3" J. Chem. Phys. 109, 997 (1998) | 10.1063/1.476642 |
| webbook | NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) | 10.18434/T4D303 |
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