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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 |
|---|
| Hexafluoro-1,3-butadiene; Perfluoro-1,3-butadiene; 1,3-Butadiene, 1,1,2,3,4,4-hexafluoro-; 1,1,2,3,4,4-Hexafluoro-1,3-butadiene; 1,1,2,3,4,4-hexafluorobuta-1,3-diene; |
| INChI | INChIKey | SMILES | IUPAC name |
|---|---|---|---|
| InChI=1S/C4F6/c5-1(3(7)8)2(6)4(9)10 | LGPPATCNSOSOQH-UHFFFAOYSA-N | FC(F)=C(F)C(F)=C(F)F | 1,1,2,3,4,4-hexafluorobuta-1,3-diene |
| State | Conformation |
|---|---|
| 1Ag | C2H |
| 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 | ||||
| A | B | C | reference | comment |
|---|
Product of moments of inertia ![]() | ||||
|---|---|---|---|---|
| amu3Å6 | 0 | gm3 cm6 | ||
Point Group C2
| Description | Value | unc. | Connectivity | Reference | Comment | |||
|---|---|---|---|---|---|---|---|---|
| Atom 1 | Atom 2 | Atom 3 | Atom 4 | |||||
| aCCF | 124.5 | 0.9 | 2 | 1 | 5 | 1976Hellwege(II/7) | ||
| Atom | x (Å) | y (Å) | z (Å) |
|---|
Bond descriptions
| Bond Type | Count |
|---|---|
| C-C | 1 |
| C=C | 2 |
| C-F | 6 |
| Atom 1 | Atom 2 |
|---|---|
| C1 | C2 |
| C1 | F5 |
| C1 | F6 |
| C2 | C3 |
| C2 | F7 |
| C3 | C4 |
| C3 | F8 |
| C4 | F9 |
| C4 | F10 |
| Energy (cm-1) | Degeneracy | reference | description |
|---|---|---|---|
| 0 | 1 | 1Ag |
| State | Config | State description | Conf description | Exp. min. | Dipole (Debye) | Reference | comment | Point Group | Components | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| x | y | z | total | dipole | quadrupole | ||||||||
| 1 | 1 | 1Ag | C2h | False | C2h | 0 | 3 | ||||||
| 1 | 2 | 1A | C2 | True | C2 | 1 | 3 | ||||||
| State | Config | State description | Conf description | Exp. min. | Quadrupole (D Å) | Reference | comment | Point Group | Components | |||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| xx | yy | zz | dipole | quadrupole | ||||||||
| 1 | 1 | 1Ag | C2h | False | C2h | 0 | 3 | |||||
| 1 | 2 | 1A | C2 | True | C2 | 1 | 3 | |||||
| squib | reference | DOI |
|---|---|---|
| 1976Hellwege(II/7) | Hellwege, KH and AM Hellwege (ed.). Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 7: Structure Data of Free Polyatomic Molecules. Springer-Verlag. Berlin. 1976. |
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