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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/Al.2H | AYENPGKIIRJZBT-UHFFFAOYSA-N | [AlH2] |
State | Conformation |
---|---|
2A1 | C2V |
Property | Value | Uncertainty | units | Reference | Comment |
---|---|---|---|---|---|
Hfg(298.15K) ![]() |
276.77 | 20.00 | kJ mol-1 | Gurvich | limited experimental data. Theory used by Gurvich. |
Hfg(0K) ![]() |
279.69 | 20.00 | kJ mol-1 | Gurvich | limited experimental data. Theory used by Gurvich. |
Entropy (298.15K) ![]() |
213.31 | J K-1 mol-1 | Gurvich | limited experimental data. Theory used by Gurvich. | |
Integrated Heat Capacity (0 to 298.15K) ![]() |
10.09 | kJ mol-1 | Gurvich | limited experimental data. Theory used by Gurvich. | |
Heat Capacity (298.15K) ![]() |
35.77 | J K-1 mol-1 | Gurvich | limited experimental data. Theory used by Gurvich. |
Mode Number | Symmetry | Frequency | Intensity | Comment | Description | ||||
---|---|---|---|---|---|---|---|---|---|
Fundamental(cm-1) | Harmonic(cm-1) | Reference | (km mol-1) | unc. | Reference | ||||
1 | A1 | 1770 | VEEL5 | ||||||
2 | A1 | 760 | VEEL5 | ||||||
3 | B2 | 1807 | VEEL5 |
A | B | C | reference | comment |
---|---|---|---|---|
13.60000 | 4.41000 | 3.33000 | 1966Herzberg |
Product of moments of inertia ![]() | ||||
---|---|---|---|---|
23.98655 | amu3Å6 | 1.09833755443314E-118 | gm3 cm6 |
Point Group C2v
Description | Value | unc. | Connectivity | Reference | Comment | |||
---|---|---|---|---|---|---|---|---|
Atom 1 | Atom 2 | Atom 3 | Atom 4 | |||||
rAlH | 1.590 | 1 | 2 | 1966Herzberg | ||||
aHAlH | 119 | 2 | 1 | 3 | 1966Herzberg |
Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Al1 | 0.0000 | 0.0000 | 0.0000 |
H2 | 0.0000 | 1.3700 | 0.8070 |
H3 | 0.0000 | -1.3700 | 0.8070 |
Al1 | H2 | H3 | |
---|---|---|---|
Al1 | 1.5900 | 1.5900 | |
H2 | 1.5900 | 2.7400 | |
H3 | 1.5900 | 2.7400 |
Experimental Bond Angles (degrees) from cartesians
atom1 | atom2 | atom3 | angle |
---|---|---|---|
H2 | Al1 | H3 | 119.000 |
Bond descriptions
Bond Type | Count |
---|---|
H-Al | 2 |
Atom 1 | Atom 2 |
---|---|
Al1 | H2 |
Al1 | H3 |
Energy (cm-1) | Degeneracy | reference | description |
---|---|---|---|
0 | 1 | 2A1 |
State | Config | State description | Conf description | Exp. min. | Dipole (Debye) | Reference | comment | Point Group | Components | ||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
x | y | z | total | dipole | quadrupole | ||||||||
1 | 1 | 2A1 | C2v | True | C2v | 1 | 2 |
State | Config | State description | Conf description | Exp. min. | Quadrupole (D Å) | Reference | comment | Point Group | Components | |||
---|---|---|---|---|---|---|---|---|---|---|---|---|
xx | yy | zz | dipole | quadrupole | ||||||||
1 | 1 | 2A1 | C2v | True | C2v | 1 | 2 |
squib | reference | DOI |
---|---|---|
1966Herzberg | Herzberg, G., Electronic spectra and electronic structure of polyatomic molecules,Van Nostrand,New York, 1966 | |
Gurvich | Gurvich, L.V.; Veyts, I. V.; Alcock, C. B., Thermodynamic Properties of Individual Substances, Fouth Edition, Hemisphere Pub. Co., New York, 1989 | |
VEEL5 | M.E. Jacox, Vibrational and Electronic Energy Levels of Polyatomic Transient Molecules, J. Phys. Chem.Ref. Data, Monograph 3 (1994) (updated data in NIST Chemistry Webbook - http://webbook.nist.gov/chemistry/ |
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