Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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INChI | INChIKey | SMILES | IUPAC name |
---|---|---|---|
InChI=1S/GeH4/h1H4 | QUZPNFFHZPRKJD-UHFFFAOYSA-N | [GeH4] |
State | Conformation |
---|---|
1A1 | Td |
Property | Value | Uncertainty | units | Reference | Comment |
---|---|---|---|---|---|
Hfg(298.15K) | 90.37 | 2.09 | kJ mol-1 | 1990Rus/Sch:1865 | |
Hfg(0K) | 101.21 | 2.09 | kJ mol-1 | 1990Rus/Sch:1865 |
Mode Number | Symmetry | Frequency | Intensity | Comment | Description | ||||
---|---|---|---|---|---|---|---|---|---|
Fundamental(cm-1) | Harmonic(cm-1) | Reference | (km mol-1) | unc. | Reference | ||||
1 | A1 | 2106 | webbook | sym stretch | |||||
2 | E | 931 | webbook | deg. deform | |||||
3 | T2 | 2114 | webbook | 332.0 | 7.0 | 1994Coa/McK:269 | deg. stretch | ||
4 | T2 | 819 | webbook | 283.0 | 6.0 | 1994Coa/McK:269 | deg. deform |
A | B | C | reference | comment |
---|
Product of moments of inertia | ||||
---|---|---|---|---|
amu3Å6 | 0 | gm3 cm6 |
Point Group Td
Description | Value | unc. | Connectivity | Reference | Comment | |||
---|---|---|---|---|---|---|---|---|
Atom 1 | Atom 2 | Atom 3 | Atom 4 |
Atom | x (Å) | y (Å) | z (Å) |
---|
Bond descriptions
Bond Type | Count |
---|---|
H-Ge | 4 |
Atom 1 | Atom 2 |
---|---|
Ge1 | H2 |
Ge1 | H3 |
Ge1 | H4 |
Ge1 | H5 |
Energy (cm-1) | Degeneracy | reference | description |
---|---|---|---|
0 | 1 | 1A1 |
State | Config | State description | Conf description | Exp. min. | Dipole (Debye) | Reference | comment | Point Group | Components | ||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
x | y | z | total | dipole | quadrupole | ||||||||
1 | 1 | 1A1 | Td | True | 0.000 | Td | 0 | 0 |
State | Config | State description | Conf description | Exp. min. | Quadrupole (D Å) | Reference | comment | Point Group | Components | |||
---|---|---|---|---|---|---|---|---|---|---|---|---|
xx | yy | zz | dipole | quadrupole | ||||||||
1 | 1 | 1A1 | Td | True | Td | 0 | 0 |
alpha | unc. | Reference |
---|---|---|
4.770 | 0.092 | 2015Tha/Wu:144302 |
squib | reference | DOI |
---|---|---|
1990Rus/Sch:1865 | B Ruscic, M Schwarz, J Berkowitz "Photoionization studies of GeHn (n=2-4)" J. Chem. Phys. 92(3), 1990, 1865 | 10.1063/1.458587 |
1994Coa/McK:269 | AM Coats, DC McKean, D Steele "Infrared Intensities of nu3 and nu4 in SiH4, GeH4, and SnH4" J. Mol. Struct. 320(1994) 269-280 | 10.1016/0022-2860(94)07974-9 |
2015Tha/Wu:144302 | AJ Thakkar, T Wu "How well do static electronic dipole polarizabilities from gas-phase experiments compare with density functional and MP2 computations?" J. Chem. Phys. 143, 144302 (2015) | 10.1063/1.4932594 |
webbook | NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) | 10.18434/T4D303 |
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