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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 |
|---|
| Stibine, trifluoro-; |
| INChI | INChIKey | SMILES | IUPAC name |
|---|---|---|---|
| InChI=1S/3FH.Sb/h3*1H;/q;;;+3/p-3 | F[Sb](F)F |
| 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 | 666 | 1972Ale/Bea:1745-1750 | ||||||
| 2 | A1 | 250 | |||||||
| 3 | E | 634 | |||||||
| 4 | E | 215 | |||||||
| 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 | |||||
| rFSb | 1.880 | 0.004 | 1 | 2 | 1997Mol/Kol:441-446 | |||
| aFSbF | 94.9 | 0.2 | 2 | 1 | 3 | 1997Mol/Kol:441-446 | ||
| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Sb1 | 0.0000 | 0.0000 | 0.3421 |
| F2 | 0.0000 | 1.5992 | -0.6462 |
| F3 | 1.3850 | -0.7996 | -0.6462 |
| F4 | -1.3850 | -0.7996 | -0.6462 |
| Sb1 | F2 | F3 | F4 | |
|---|---|---|---|---|
| Sb1 | 1.8800 | 1.8800 | 1.8800 | |
| F2 | 1.8800 | 2.7699 | 2.7699 | |
| F3 | 1.8800 | 2.7699 | 2.7699 | |
| F4 | 1.8800 | 2.7699 | 2.7699 |
Experimental Bond Angles (degrees) from cartesians
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| F2 | Sb1 | F3 | 94.900 | F2 | Sb1 | F4 | 94.900 | |
| F3 | Sb1 | F4 | 94.900 |
Bond descriptions
| Bond Type | Count |
|---|---|
| F-Sb | 3 |
| Energy (cm-1) | Degeneracy | reference | description |
|---|
| Ionization Energy | I.E. unc. | vertical I.E. | v.I.E. unc. | reference |
|---|---|---|---|---|
| 12.100 | 12.660 | webbook |
| 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 |
|---|---|---|
| 1972Ale/Bea:1745-1750 | LE Alexander, IR Beattie "A Sapphire Cell for High-temperature Raman Studies of Reactive Gases. The Vibrational Spectra of SeF4, SeOF2, TiF4, and SbF3" J.C.S. Dalton Trans. (1972) 1745-1750 | 10.1039/DT9720001745 |
| 1997Mol/Kol:441-446 | J Molnar, Maria Kolonits, Magdolna Hargittai "Molecular structure of SbF3 and BiF3: an electron diffraction study" J. Mol. Struct. 413-414 ( 1997) 441-446 | 10.1016/S0022-2860(97)00057-4 |
| webbook | NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) | 10.18434/T4D303 |
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