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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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Fluorosulfonic acid; Fluorosulfuric-acid-; Fluorosulphonic-acid-; Fluosulfonic acid; sulfurofluoridic acid; |
INChI | INChIKey | SMILES | IUPAC name |
---|---|---|---|
InChI=1S/FHO3S/c1-5(2,3)4/h(H,2,3,4) | UQSQSQZYBQSBJZ-UHFFFAOYSA-N | FS(=O)(O)=O | sulfurofluoridic acid |
State | Conformation |
---|---|
1A | C1 |
Property | Value | Uncertainty | units | Reference | Comment |
---|---|---|---|---|---|
Hfg(298.15K) ![]() |
-753.12 | 8.40 | kJ mol-1 | JANAF | |
Hfg(0K) ![]() |
8.40 | kJ mol-1 | JANAF | ||
Entropy (298.15K) ![]() |
297.27 | J K-1 mol-1 | JANAF | ||
Integrated Heat Capacity (0 to 298.15K) ![]() |
15.01 | kJ mol-1 | JANAF | ||
Heat Capacity (298.15K) ![]() |
75.22 | J K-1 mol-1 | webbook |
Mode Number | Symmetry | Frequency | Intensity | Comment | Description | ||||
---|---|---|---|---|---|---|---|---|---|
Fundamental(cm-1) | Harmonic(cm-1) | Reference | (km mol-1) | unc. | Reference | ||||
1 | A | 3602 | 1998Var:121 | ||||||
2 | A | 1486 | 1998Var:121 | ||||||
3 | A | 1243 | 1998Var:121 | ||||||
4 | A | 1150 | 1998Var:121 | ||||||
5 | A | 896 | 1998Var:121 | ||||||
6 | A | 823 | 1998Var:121 | ||||||
7 | A | 562 | 1998Var:121 | ||||||
8 | A | 551 | 1998Var:121 | ||||||
9 | A | 518 | 1998Var:121 | ||||||
10 | A | 409 | 1998Var:121 | ||||||
11 | A | 390 | 1998Var:121 | ||||||
12 | A | 266 | 1979HUB/HER |
A | B | C | reference | comment |
---|---|---|---|---|
Product of moments of inertia ![]() | ||||
---|---|---|---|---|
amu3Å6 | 0 | gm3 cm6 |
Point Group C1
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 |
---|---|
H-O | 1 |
O-F | 1 |
O-S | 1 |
O=S | 2 |
Atom 1 | Atom 2 |
---|---|
O1 | H2 |
O1 | S3 |
S3 | F4 |
S3 | O5 |
S3 | O6 |
Energy (cm-1) | Degeneracy | reference | description |
---|---|---|---|
0 | 1 | 1A |
State | Config | State description | Conf description | Exp. min. | Dipole (Debye) | Reference | comment | Point Group | Components | ||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
x | y | z | total | dipole | quadrupole | ||||||||
1 | 1 | 1A | C1 | True | C1 | 3 | 5 |
State | Config | State description | Conf description | Exp. min. | Quadrupole (D Å) | Reference | comment | Point Group | Components | |||
---|---|---|---|---|---|---|---|---|---|---|---|---|
xx | yy | zz | dipole | quadrupole | ||||||||
1 | 1 | 1A | C1 | True | C1 | 3 | 5 |
squib | reference | DOI |
---|---|---|
1979HUB/HER | Huber, K.P.; Herzberg, G., Molecular Spectra and Molecular Structure. IV. Constants of Diatomic Molecules, Van Nostrand Reinhold Co., 1979 | 10.1007/978-1-4757-0961-2 |
1998Var:121 | Varetti. A far infrared and theoretical ab initio vibrational study of fluorosulfonic acid as monomer and cyclic dimer. J. Mol. Struct. (Theochem). Vol. 429. pgs. 121-130. | 10.1016/S0166-1280(97)00347-3 |
JANAF | Chase, M.W., Jr.; Davies, C.A.; Downey, J.R., Jr.; Frurip, D.J.; McDonald, R.A.; Syverud, A.N., JANAF Thermochemical Tables (Third Edition), J. Phys. Chem. Ref. Data,Suppl. 1, 1985, 14, 1. | |
webbook | NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) | 10.18434/T4D303 |
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