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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-d3-; |
INChI | INChIKey | SMILES | IUPAC name |
---|---|---|---|
InChI=1S/H3N/h1H3/i/hD3 | QGZKDVFQNNGYKY-ZRLBSURWSA-N | N([2H])([2H])[2H] |
State | Conformation |
---|---|
1A1 | C3V |
Property | Value | Uncertainty | units | Reference | Comment |
---|---|---|---|---|---|
Hfg(298.15K) ![]() |
-58.58 | 0.40 | kJ mol-1 | JANAF | |
Hfg(0K) ![]() |
-51.62 | 0.40 | kJ mol-1 | JANAF | |
Entropy (298.15K) ![]() |
203.93 | J K-1 mol-1 | JANAF | ||
Integrated Heat Capacity (0 to 298.15K) ![]() |
10.23 | kJ mol-1 | JANAF | ||
Heat Capacity (298.15K) ![]() |
38.22 | 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 | ||||
1 | A1 | 2420 | Shim | ||||||
2 | A1 | 748 | Shim | ||||||
3 | E | 2564 | Shim | ||||||
4 | E | 1191 | Shim |
A | B | C | reference | comment |
---|---|---|---|---|
5.14280 | 5.14280 | 3.11420 | 1987Ash/Dix:201 |
Product of moments of inertia ![]() | ||||
---|---|---|---|---|
58.1626 | amu3Å6 | 2.66324923582626E-118 | gm3 cm6 |
Point Group C3v
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 |
---|---|
D-N | 3 |
Atom 1 | Atom 2 |
---|---|
N1 | H2 |
N1 | H3 |
N1 | H4 |
Energy (cm-1) | Degeneracy | reference | description |
---|---|---|---|
0 | 1 | 1A1 |
Ionization Energy | I.E. unc. | vertical I.E. | v.I.E. unc. | reference |
---|---|---|---|---|
10.083 | 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 | 1A1 | C3v | True | C3v | 1 | 1 |
State | Config | State description | Conf description | Exp. min. | Quadrupole (D Å) | Reference | comment | Point Group | Components | |||
---|---|---|---|---|---|---|---|---|---|---|---|---|
xx | yy | zz | dipole | quadrupole | ||||||||
1 | 1 | 1A1 | C3v | True | C3v | 1 | 1 |
squib | reference | DOI |
---|---|---|
1987Ash/Dix:201 | Ashfold, M.N.R.; Dixon, R.N.; Stickland, R.J.; Western, C.M. "2+1 MPI Spectroscopy of the B1E'' State NH3 and ND3 Rotational Analysis of the Origin Bands." Chemical Physics Letters. 138, 201-208 (1987) | 10.1016/0009-2614(87)80368-8 |
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. | |
Shim | Shimanouchi, T. , Tables of Molecular Vibrational Frequencies, Consolidated Volu | 10.6028/NBS.NSRDS.39 |
webbook | NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) | 10.18434/T4D303 |
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