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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 |
Other names |
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Beryllium dibromide; |
INChI | INChIKey | SMILES | IUPAC name |
---|---|---|---|
InChI=1S/Be.2BrH/h;2*1H/q+2;;/p-2 | PBKYCFJFZMEFRS-UHFFFAOYSA-L | Br[Be]Br |
State | Conformation |
---|---|
1ΣG | D*H |
Property | Value | Uncertainty | units | Reference | Comment |
---|---|---|---|---|---|
Hfg(298.15K) ![]() |
-229.28 | kJ mol-1 | webbook | ||
Hfg(0K) ![]() |
kJ mol-1 | webbook | |||
Entropy (298.15K) ![]() |
273.82 | J K-1 mol-1 | webbook | ||
Heat Capacity (298.15K) ![]() |
52.93 | J K-1 mol-1 | webbook |
Mode Number | Symmetry | Frequency | Intensity | Comment | Description | ||||
---|---|---|---|---|---|---|---|---|---|
Fundamental(cm-1) | Harmonic(cm-1) | Reference | (km mol-1) | unc. | Reference | ||||
2 | Σu+ | 993 | webbook | ||||||
3 | Πu | 207 |
A | B | C | reference | comment |
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Product of moments of inertia ![]() | ||||
---|---|---|---|---|
amu3Å6 | 0 | gm3 cm6 |
Point Group D∞h
Description | Value | unc. | Connectivity | Reference | Comment | |||
---|---|---|---|---|---|---|---|---|
Atom 1 | Atom 2 | Atom 3 | Atom 4 |
Atom | x (Å) | y (Å) | z (Å) |
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Bond descriptions
Bond Type | Count |
---|---|
Be-Br | 2 |
Atom 1 | Atom 2 |
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Be1 | Br2 |
Be1 | Br3 |
Energy (cm-1) | Degeneracy | reference | description |
---|---|---|---|
0 | 1 | 1ΣG |
State | Config | State description | Conf description | Exp. min. | Dipole (Debye) | Reference | comment | Point Group | Components | ||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
x | y | z | total | dipole | quadrupole | ||||||||
1 | 1 | 1ΣG | D∞h | True | D∞h | 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 | 1ΣG | D∞h | True | D∞h | 0 | 1 |
squib | reference | DOI |
---|---|---|
webbook | NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) | 10.18434/T4D303 |
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