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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/H6N2/c1-3-2/h1H2,2H3 | AHBOEPYNTHNWIX-UHFFFAOYSA-N | N.N |
Property | Value | Uncertainty | units | Reference | Comment |
---|---|---|---|---|---|
Hfg(298.15K) ![]() |
28.10 | kJ mol-1 | webbook | ||
Hfg(0K) ![]() |
kJ mol-1 | webbook | |||
Entropy (298.15K) ![]() |
172.47 | J K-1 mol-1 | webbook | ||
Integrated Heat Capacity (0 to 298.15K) ![]() |
kJ mol-1 | ||||
Heat Capacity (298.15K) ![]() |
J K-1 mol-1 |
Mode Number | Symmetry | Frequency | Intensity | Comment | Description | ||||
---|---|---|---|---|---|---|---|---|---|
Fundamental(cm-1) | Harmonic(cm-1) | Reference | (km mol-1) | unc. | Reference | ||||
1 | Σ | 568 | webbook |
ωe | ωexe | ωeye | Be | αe | ZPE | reference |
---|---|---|---|---|---|---|
567.9 | 1.97 | 0.18476 | 0.00082 | webbook |
A | B | C | reference | comment |
---|---|---|---|---|
0.18476 | webbook |
Product of moments of inertia ![]() | ||||
---|---|---|---|---|
91.24069 | amu3Å6 | 4.17788574563599E-118 | gm3 cm6 |
Point Group Cs
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-N | 6 |
H..N | 1 |
Atom 1 | Atom 2 |
---|---|
H1 | N2 |
H1 | H3 |
N2 | H4 |
N2 | H5 |
H3 | N6 |
H3 | H7 |
H3 | H8 |
Energy (cm-1) | Degeneracy | reference | description |
---|---|---|---|
0 | 1 |
Ionization Energy | I.E. unc. | vertical I.E. | v.I.E. unc. | reference |
---|---|---|---|---|
9.100 | 0.020 | webbook |
State | Config | State description | Conf description | Exp. min. | Dipole (Debye) | Reference | comment | Point Group | Components | ||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
x | y | z | total | dipole | quadrupole | ||||||||
State | Config | State description | Conf description | Exp. min. | Quadrupole (D Å) | Reference | comment | Point Group | Components | |||
---|---|---|---|---|---|---|---|---|---|---|---|---|
xx | yy | zz | dipole | quadrupole |
squib | reference | DOI |
---|---|---|
webbook | NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) | 10.18434/T4D303 |
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