Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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INChI | INChIKey | SMILES | IUPAC name |
---|---|---|---|
InChI=1S/F3S/c1-4(2)3 | PSCXEUSWZWRCMQ-UHFFFAOYSA-N | F[S](F)F |
State | Conformation |
---|---|
2A' | CS |
Property | Value | Uncertainty | units | Reference | Comment |
---|---|---|---|---|---|
Hfg(298.15K) | -442.80 | -439.00 | kJ mol-1 | 1995Iri:5357 | |
Hfg(0K) | 6.10 | -439.00 | kJ mol-1 | 1995Iri:5357 | |
Entropy (298.15K) | 294.40 | 0.90 | J K-1 mol-1 | 1995Iri:5357 | |
Integrated Heat Capacity (0 to 298.15K) | 13.89 | 0.09 | kJ mol-1 | 1995Iri:5357 | |
Heat Capacity (298.15K) | 62.36 | 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' | 844 | webbook | ||||||
5 | A" | 682 | webbook |
A | B | C | reference | comment |
---|
Product of moments of inertia | ||||
---|---|---|---|---|
amu3Å6 | 0 | gm3 cm6 |
Point Group Cs
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 |
---|---|
F-S | 3 |
Atom 1 | Atom 2 |
---|---|
S1 | F2 |
S1 | F3 |
S1 | F4 |
Energy (cm-1) | Degeneracy | reference | description |
---|---|---|---|
0 | 2 | 2A' |
Ionization Energy | I.E. unc. | vertical I.E. | v.I.E. unc. | reference |
---|---|---|---|---|
8.180 | 0.070 | webbook |
Electron Affinity | unc. | reference |
---|---|---|
3.070 | 0.200 | webbook |
State | Config | State description | Conf description | Exp. min. | Dipole (Debye) | Reference | comment | Point Group | Components | ||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
x | y | z | total | dipole | quadrupole | ||||||||
1 | 1 | 2A' | Cs | True | Cs | 2 | 3 | ||||||
1 | 2 | 2B1 | C2v | False | C2v | 1 | 2 |
State | Config | State description | Conf description | Exp. min. | Quadrupole (D Å) | Reference | comment | Point Group | Components | |||
---|---|---|---|---|---|---|---|---|---|---|---|---|
xx | yy | zz | dipole | quadrupole | ||||||||
1 | 1 | 2A' | Cs | True | Cs | 2 | 3 | |||||
1 | 2 | 2B1 | C2v | False | C2v | 1 | 2 |
squib | reference | DOI |
---|---|---|
1995Iri:5357 | KK Irikura " STRUCTURE AND THERMOCHEMISTRY OF SULFUR FLUORIDES SFN (N=1-5) AND THEIR IONS SFN+ (N=1-5)" JOURNAL OF CHEMICAL PHYSICS 102, 5357-5367, 1995 | 10.1063/1.469263 |
webbook | NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) | 10.18434/T4D303 |
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