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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 |
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Stibine, trifluoro-; |
INChI | INChIKey | SMILES | IUPAC name |
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InChI=1S/3FH.Sb/h3*1H;/q;;;+3/p-3 | F[Sb](F)F |
State | Conformation |
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1A1 | C3V |
Property | Value | Uncertainty | units | Reference | Comment |
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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 |
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Product of moments of inertia ![]() | ||||
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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 |
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F-Sb | 3 |
Energy (cm-1) | Degeneracy | reference | description |
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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 |
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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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