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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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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 |
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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 |
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1Ag | C2H |
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 |
A | B | C | reference | comment |
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Product of moments of inertia ![]() | ||||
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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) |
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Bond descriptions
Bond Type | Count |
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C-C | 1 |
C=C | 2 |
C-F | 6 |
Atom 1 | Atom 2 |
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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 |
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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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