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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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2H-Tetrazole, 2-methyl-; 2-Methyltetrazole; 2-methyl-2H-tetrazole; |
INChI | INChIKey | SMILES | IUPAC name |
---|---|---|---|
InChI=1S/C2H4N4/c1-6-4-2-3-5-6/h2H,1H3 | VRESBNUEIKZECD-UHFFFAOYSA-N | CN1N=CN=N1 | 2-methyl-2H-tetrazole |
State | Conformation |
---|---|
1A | C1 |
Property | Value | Uncertainty | units | Reference | Comment |
---|---|---|---|---|---|
Hfg(298.15K) ![]() |
328.40 | 0.70 | kJ mol-1 | webbook | |
Hfg(0K) ![]() |
0.70 | kJ mol-1 | webbook | ||
Entropy (298.15K) ![]() |
J K-1 mol-1 | ||||
Integrated Heat Capacity (0 to 298.15K) ![]() |
kJ mol-1 |
Mode Number | Symmetry | Frequency | Intensity | Comment | Description | ||||
---|---|---|---|---|---|---|---|---|---|
Fundamental(cm-1) | Harmonic(cm-1) | Reference | (km mol-1) | unc. | Reference |
A | B | C | reference | comment |
---|---|---|---|---|
Product of moments of inertia ![]() | ||||
---|---|---|---|---|
amu3Å6 | 0 | gm3 cm6 |