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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/FGeH3/c1-2/h2H3 | BCQKCDCVNZQJKN-UHFFFAOYSA-N | [GeH3]F |
| State | Conformation |
|---|---|
| 1A1 | C3V |
| 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 | ||||
| 1 | A1 | 2121 | webbook | GeH3 s-str | |||||
| 2 | A1 | 859 | GeH3 s-deform | ||||||
| 3 | A1 | 689 | GeF str | ||||||
| 4 | E | 2132 | GeH3 d-str | ||||||
| 5 | E | 874 | GeH3 d-deform | ||||||
| 6 | E | 643 | GeH3 rock | ||||||
| A | B | C | reference | comment |
|---|---|---|---|---|
| 2.60679 | 0.33395 | 0.33395 | 1991Gue/Che:493-510 | B0 |
Product of moments of inertia ![]() | ||||
|---|---|---|---|---|
| 16478.46 | amu3Å6 | 7.54544201792109E-116 | gm3 cm6 | |
Point Group C3v
| Description | Value | unc. | Connectivity | Reference | Comment | |||
|---|---|---|---|---|---|---|---|---|
| Atom 1 | Atom 2 | Atom 3 | Atom 4 | |||||
| rGeF | 1.731 | 0.000 | 1 | 2 | 1991Gue/Che:493-510 | re | ||
| rGeH | 1.515 | 0.000 | 1 | 3 | 1991Gue/Che:493-510 | re | ||
| aFGeH | 106.071 | 0.017 | 2 | 1 | 3 | 1991Gue/Che:493-510 | ||
| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Ge1 | 0.0000 | 0.0000 | 0.3255 |
| F2 | 0.0000 | 0.0000 | -1.4055 |
| H3 | 0.0000 | 1.4553 | 0.7447 |
| H4 | -1.2604 | -0.7277 | 0.7447 |
| H5 | 1.2604 | -0.7277 | 0.7447 |
| Ge1 | F2 | H3 | H4 | H5 | |
|---|---|---|---|---|---|
| Ge1 | 1.7309 | 1.5145 | 1.5145 | 1.5145 | |
| F2 | 1.7309 | 2.5964 | 2.5964 | 2.5964 | |
| H3 | 1.5145 | 2.5964 | 2.5207 | 2.5207 | |
| H4 | 1.5145 | 2.5964 | 2.5207 | 2.5207 | |
| H5 | 1.5145 | 2.5964 | 2.5207 | 2.5207 |
Experimental Bond Angles (degrees) from cartesians
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| F2 | Ge1 | H3 | 106.071 | F2 | Ge1 | H4 | 106.071 | |
| F2 | Ge1 | H5 | 106.071 | H3 | Ge1 | H4 | 112.647 | |
| H3 | Ge1 | H5 | 112.647 | H4 | Ge1 | H5 | 112.647 |
Bond descriptions
| Bond Type | Count |
|---|---|
| Ge-F | 1 |
| Ge-H | 3 |
| Atom 1 | Atom 2 |
|---|---|
| Ge1 | F2 |
| Ge1 | H3 |
| Ge1 | H4 |
| Ge1 | H5 |
| Energy (cm-1) | Degeneracy | reference | description |
|---|
| Ionization Energy | I.E. unc. | vertical I.E. | v.I.E. unc. | reference |
|---|---|---|---|---|
| 12.300 | 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 | 1A1 | C3v | True | 2.330 | 2.330 | 1972Kri/Mor:1357-1358 | MW ± 0.06 D μ0 | C3v | 1 | 1 | ||
| State | Config | State description | Conf description | Exp. min. | Quadrupole (D Å) | Reference | comment | Point Group | Components | |||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| xx | yy | zz | dipole | quadrupole | ||||||||
| 1 | 1 | 1A1 | C3v | True | C3v | 1 | 1 | |||||
| squib | reference | DOI |
|---|---|---|
| 1972Kri/Mor:1357-1358 | LC Krisher, JA Morrison, WA Watson "Microwave Spectrum of Fluorogermane, GeH3F and GeD3F" J. Chem. Phys. 57, 1357 (1972) | 10.1063/1.1678403 |
| 1991Gue/Che:493-510 | M Le Guennec, W Chen, G Wlodarczak, J Demaison, R Eujen, H Bürger "The millimeterwave spectrum of germyl fluoride: Determination and comparison of the effective, substitution, and equilibrium structures" J. Mol. Spect.150, 1991, 493-510 | 10.1016/0022-2852(91)90244-5 |
| webbook | NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) | 10.18434/T4D303 |
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