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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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Ammonia; Ammonia gas; Ammonia, anhydrous; Anhydrous ammonia; Aromatic Ammonia, Vaporole; Nitro-Sil; Spirit of Hartshorn; azane; |
INChI | INChIKey | SMILES | IUPAC name |
---|---|---|---|
InChI=1S/H3N/h1H3 | QGZKDVFQNNGYKY-UHFFFAOYSA-N | N | Ammonia |
State | Conformation |
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1A1 | C3V |
Property | Value | Uncertainty | units | Reference | Comment |
---|---|---|---|---|---|
Hfg(298.15K) ![]() |
-45.94 | 0.35 | kJ mol-1 | CODATA | |
Hfg(0K) ![]() |
-38.95 | 0.35 | kJ mol-1 | CODATA | |
Entropy (298.15K) ![]() |
192.77 | 0.05 | J K-1 mol-1 | CODATA | |
Integrated Heat Capacity (0 to 298.15K) ![]() |
10.04 | 0.01 | kJ mol-1 | CODATA | |
Heat Capacity (298.15K) ![]() |
35.63 | J K-1 mol-1 | Gurvich |
Mode Number | Symmetry | Frequency | Intensity | Comment | Description | ||||
---|---|---|---|---|---|---|---|---|---|
Fundamental(cm-1) | Harmonic(cm-1) | Reference | (km mol-1) | unc. | Reference | ||||
1 | A1 | 3337 | Shim | 7.1 | 0.8 | 1983Koo/Vis:203 | sym stretch | ||
2 | A1 | 950 | Shim | 138.0 | 6.0 | 1983Koo/Vis:203 | sym. deform. | ||
3 | E | 3444 | Shim | 4.3 | 0.7 | 1983Koo/Vis:203 | deg. stretch | ||
4 | E | 1627 | Shim | 28.2 | 0.5 | 1983Koo/Vis:203 | deg. deform |
A | B | C | reference | comment |
---|---|---|---|---|
9.44430 | 9.44430 | 6.19600 | 1966Herzberg |
Product of moments of inertia ![]() | ||||
---|---|---|---|---|
8.668394 | amu3Å6 | 3.96923338173294E-119 | gm3 cm6 |