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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 |
INChI | INChIKey | SMILES | IUPAC name |
---|---|---|---|
InChI=1S/F4Xe/c1-5(2,3)4 | F[Xe](F)(F)F |
State | Conformation |
---|---|
1A1G | D4H |
Property | Value | Uncertainty | units | Reference | Comment |
---|---|---|---|---|---|
Hfg(298.15K) ![]() |
-206.19 | 0.92 | kJ mol-1 | 1972Joh/Mal:879-891 | |
Hfg(0K) ![]() |
0.92 | kJ mol-1 | 1972Joh/Mal:879-891 |
Mode Number | Symmetry | Frequency | Intensity | Comment | Description | ||||
---|---|---|---|---|---|---|---|---|---|
Fundamental(cm-1) | Harmonic(cm-1) | Reference | (km mol-1) | unc. | Reference | ||||
1 | A1g | 554 | 1971Tsa/Cob:5247-5253 | XeF4 s-str | |||||
2 | A2u | 291 | XeF4 umbrella | ||||||
3 | B1g | 524 | was B2G | XeF4 a-str | |||||
4 | B2g | 218 | was B1G | XeF4 in-plane bend | |||||
5 | B2u | 216 | was B1U | XeF4 oop bend | |||||
6 | Eu | 586 | XeF4 deg str | ||||||
7 | Eu | 161 | XeF4 deg bend |
A | B | C | reference | comment |
---|
Product of moments of inertia ![]() | ||||
---|---|---|---|---|
amu3Å6 | 0 | gm3 cm6 |
Point Group D4h
Description | Value | unc. | Connectivity | Reference | Comment | |||
---|---|---|---|---|---|---|---|---|
Atom 1 | Atom 2 | Atom 3 | Atom 4 | |||||
rFXe | 1.935 | 0.000 | 1 | 2 | 1996Bur/Ma:4945-4953 | r0 | ||
aFXeF | 90 | 2 | 1 | 3 | by symmetry | |||
aFXeF | 180 | 2 | 1 | 4 | by symmetry |
Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Xe1 | 0.0000 | 0.0000 | 0.0000 |
F2 | 0.0000 | 1.9349 | 0.0000 |
F3 | 1.9349 | 0.0000 | 0.0000 |
F4 | 0.0000 | -1.9349 | 0.0000 |
F5 | -1.9349 | 0.0000 | 0.0000 |
Xe1 | F2 | F3 | F4 | F5 | |
---|---|---|---|---|---|
Xe1 | 1.9349 | 1.9349 | 1.9349 | 1.9349 | |
F2 | 1.9349 | 2.7363 | 3.8697 | 2.7363 | |
F3 | 1.9349 | 2.7363 | 2.7363 | 3.8697 | |
F4 | 1.9349 | 3.8697 | 2.7363 | 2.7363 | |
F5 | 1.9349 | 2.7363 | 3.8697 | 2.7363 |
Experimental Bond Angles (degrees) from cartesians
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | Xe1 | F3 | 90.000 | F2 | Xe1 | F4 | 180.000 | |
F2 | Xe1 | F5 | 90.000 | F3 | Xe1 | F4 | 90.000 | |
F3 | Xe1 | F5 | 180.000 | F4 | Xe1 | F5 | 90.000 |
Bond descriptions
Bond Type | Count |
---|---|
F-Xe | 4 |
Atom 1 | Atom 2 |
---|---|
Xe1 | F2 |
Xe1 | F3 |
Xe1 | F4 |
Xe1 | F5 |
Energy (cm-1) | Degeneracy | reference | description |
---|
Ionization Energy | I.E. unc. | vertical I.E. | v.I.E. unc. | reference |
---|---|---|---|---|
12.700 | 0.100 | webbook |
State | Config | State description | Conf description | Exp. min. | Dipole (Debye) | Reference | comment | Point Group | Components | ||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
x | y | z | total | dipole | quadrupole | ||||||||
1 | 1 | 1A1G | D4h | True | D4h | 0 | 1 |
State | Config | State description | Conf description | Exp. min. | Quadrupole (D Å) | Reference | comment | Point Group | Components | |||
---|---|---|---|---|---|---|---|---|---|---|---|---|
xx | yy | zz | dipole | quadrupole | ||||||||
1 | 1 | 1A1G | D4h | True | D4h | 0 | 1 |
squib | reference | DOI |
---|---|---|
1971Tsa/Cob:5247-5253 | P Tsao, CC Cobb, HH Classen "Raman Spectra for XeF2 , XeF4 , and XeOF4 Vapors, and Force Constant Ca1culations" J. Chem. Phys. 54, 5247 (1971) | 10.1063/1.1674821 |
1972Joh/Mal:879-891 | GK Johnson, JG Malm, WN Hubbard "The enthalpies of formation of XeF6(c), XeF4(c), XeF2(c), and PF3(g)" J. Chem. Thermo. 4 1976, 879-891 | 10.1016/0021-9614(72)90010-9 |
1996Bur/Ma:4945-4953 | H Burger, S Ma, J Breidung, W Thiel "Ab initio calculations and high resolution infrared investigation on XeF4" J. Chem. Phys. 104, 4945 (1996) | 10.1063/1.471266 |
webbook | NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) | 10.18434/T4D303 |
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