![]() |
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 |
Got a better number? Please email us at
[email protected]
Browse | |
---|---|
Previous | Next |