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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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Chlorine fluoride; Chlorine fluoride (ClF3); Chlorine trifluoride; Chlorotrifluoride; Trifluorure de chlore; |
INChI | INChIKey | SMILES | IUPAC name |
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InChI=1S/ClF3/c2-1(3)4 | JOHWNGGYGAVMGU-UHFFFAOYSA-N | FCl(F)F | Chlorine trifluoride |
State | Conformation |
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1A1' | D3H |
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 | 752 | Shim | ||||||
2 | A1 | 529 | Shim | ||||||
3 | A1 | 328 | Shim | ||||||
4 | B1 | 328 | Shim | ||||||
5 | B2 | 702 | Shim | ||||||
6 | B2 | 442 | VEEL5 |
A | B | C | reference | comment |
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Product of moments of inertia ![]() | ||||
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amu3Å6 | 0 | gm3 cm6 |
Point Group C2v
Description | Value | unc. | Connectivity | Reference | Comment | |||
---|---|---|---|---|---|---|---|---|
Atom 1 | Atom 2 | Atom 3 | Atom 4 |
Atom | x (Å) | y (Å) | z (Å) |
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Bond descriptions
Bond Type | Count |
---|---|
F-Cl | 3 |
Atom 1 | Atom 2 |
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Cl1 | F2 |
Cl1 | F3 |
Cl1 | F4 |
Energy (cm-1) | Degeneracy | reference | description |
---|---|---|---|
0 | 1 | 1A1 |
Ionization Energy | I.E. unc. | vertical I.E. | v.I.E. unc. | reference | Comment |
---|---|---|---|---|---|
12.650 | 0.050 | 13.050 | 0.050 | webbook | lower limit for EA |
Electron Affinity | unc. | reference | Comment |
---|---|---|---|
2.398 | 0.100 | webbook | lower limit for EA |
State | Config | State description | Conf description | Exp. min. | Dipole (Debye) | Reference | comment | Point Group | Components | ||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
x | y | z | total | dipole | quadrupole | ||||||||