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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 |
|---|
| Amidogen-D2; |
| INChI | INChIKey | SMILES | IUPAC name |
|---|---|---|---|
| InChI=1S/H2N/h1H2/i1D2 | MDFFNEOEWAXZRQ-DICFDUPASA-N | [N]([2H])[2H] |
| State | Conformation |
|---|---|
| 2B1 | C2V |
| Property | Value | Uncertainty | units | Reference | Comment |
|---|---|---|---|---|---|
Hfg(298.15K) ![]() |
185.35 | 8.40 | kJ mol-1 | JANAF | |
Hfg(0K) ![]() |
188.28 | 8.40 | kJ mol-1 | JANAF | |
Entropy (298.15K) ![]() |
204.29 | J K-1 mol-1 | JANAF | ||
Integrated Heat Capacity (0 to 298.15K) ![]() |
9.98 | kJ mol-1 | JANAF | ||
Heat Capacity (298.15K) ![]() |
34.42 | J K-1 mol-1 | JANAF |
| Mode Number | Symmetry | Frequency | Intensity | Comment | Description | ||||
|---|---|---|---|---|---|---|---|---|---|
| Fundamental(cm-1) | Harmonic(cm-1) | Reference | (km mol-1) | unc. | Reference | ||||
| 2 | A' | 1109 | webbook | ||||||
| A | B | C | reference | comment |
|---|---|---|---|---|
| 13.34236 | 6.48776 | 4.28997 | 1997Mor/Ken:428 |
Product of moments of inertia ![]() | ||||
|---|---|---|---|---|
| 12.90054 | amu3Å6 | 5.90712043223762E-119 | gm3 cm6 | |
Point Group C2v
| Description | Value | unc. | Connectivity | Reference | Comment | |||
|---|---|---|---|---|---|---|---|---|
| Atom 1 | Atom 2 | Atom 3 | Atom 4 | |||||
| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.0000 | 0.0000 | 0.0000 |
| H2 | 0.0000 | 0.8036 | 0.6347 |
| H3 | 0.0000 | -0.8036 | 0.6347 |
| N1 | H2 | H3 | |
|---|---|---|---|
| N1 | 1.0240 | 1.0240 | |
| H2 | 1.0240 | 1.6072 | |
| H3 | 1.0240 | 1.6072 |
Experimental Bond Angles (degrees) from cartesians
| atom1 | atom2 | atom3 | angle |
|---|---|---|---|
| H2 | N1 | H3 | 103.400 |
Bond descriptions
| Bond Type | Count |
|---|---|
| D-N | 2 |
| Atom 1 | Atom 2 |
|---|---|
| N1 | H2 |
| N1 | H3 |
| Energy (cm-1) | Degeneracy | reference | description |
|---|---|---|---|
| 0 | 2 | 2B1 |
| Ionization Energy | I.E. unc. | vertical I.E. | v.I.E. unc. | reference |
|---|---|---|---|---|
| 11.450 | 0.010 | webbook |
| State | Config | State description | Conf description | Exp. min. | Dipole (Debye) | Reference | comment | Point Group | Components | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| x | y | z | total | dipole | quadrupole | ||||||||
| 1 | 1 | 2B1 | 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 | 2B1 | C2v | True | C2v | 1 | 2 | |||||
| squib | reference | DOI |
|---|---|---|
| 1997Mor/Ken:428 | Morino, I.; Kawaguchi, K. "Fourier Transform Far-Infrared Spectroscopy of the NH2, NHD, and ND2 Radicals." Journal of Molecular Spectroscopy. 182, 428-438 (1997) | 10.1006/jmsp.1996.7221 |
| JANAF | Chase, M.W., Jr.; Davies, C.A.; Downey, J.R., Jr.; Frurip, D.J.; McDonald, R.A.; Syverud, A.N., JANAF Thermochemical Tables (Third Edition), J. Phys. Chem. Ref. Data,Suppl. 1, 1985, 14, 1. | |
| webbook | NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) | 10.18434/T4D303 |
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