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Experimental data for ND3 (Ammonia-d3)

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Other names
Ammonia-d3-;
INChI INChIKey SMILES IUPAC name
InChI=1S/H3N/h1H3/i/hD3 QGZKDVFQNNGYKY-ZRLBSURWSA-N N([2H])([2H])[2H]
State Conformation
1A1 C3V
Enthalpy of formation (Hfg), Entropy, Integrated heat capacity (0 K to 298.15 K) (HH), Heat Capacity (Cp)
Property Value Uncertainty units Reference Comment
Hfg(298.15K) enthalpy of formation -58.58 0.40 kJ mol-1 JANAF
Hfg(0K) enthalpy of formation -51.62 0.40 kJ mol-1 JANAF
Entropy (298.15K) entropy 203.93   J K-1 mol-1 JANAF
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity 10.23   kJ mol-1 JANAF
Heat Capacity (298.15K) heat capacity 38.22   J K-1 mol-1 webbook
Information can also be found for this species in the NIST Chemistry Webbook
Vibrational levels (cm-1) vibrations
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      

vibrational zero-point energy: 5339.0 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for ND3 (Ammonia-d3).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
5.14280 5.14280 3.11420 1987Ash/Dix:201

Calculated rotational constants for ND3 (Ammonia-d3).
Product of moments of inertia moments of inertia
58.1626amu3Å6   2.66324923582626E-118gm3 cm6
Geometric Data
picture of Ammonia-d3

Point Group C3v


Internal coordinates
distances (r) in Å, angles (a) in degrees, dihedrals (d) in degrees
Description Value unc. Connectivity Reference Comment
Atom 1 Atom 2 Atom 3 Atom 4

Cartesians
Atom x (Å) y (Å) z (Å)

Atom - Atom Distances bond lengths
Distances in Å
 

Calculated geometries for ND3 (Ammonia-d3).

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
D-N 3

Connectivity
Atom 1 Atom 2
N1 H2
N1 H3
N1 H4
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1A1

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
10.083 0.010     webbook
Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
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
Experimental dipole measurement abbreviations: MW microwave; DT Dielectric with Temperature variation; DR Indirect (usually an upper limit); MB Molecular beam
Calculated electric dipole moments for ND3 (Ammonia-d3).
Electric quadrupole moment quadrupole
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

Calculated electric quadrupole moments for ND3 (Ammonia-d3).

References
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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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