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	hartrees
Energy at 0K	-164.654978
Energy at 298.15K
HF Energy	-164.654978
Nuclear repulsion energy	62.017317

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3533	3390	33.78	119.03	0.37	0.54
2	A'	2337	2243	368.19	16.80	0.39	0.56
3	A'	1332	1278	1.64	21.20	0.31	0.48
4	A'	1194	1145	228.30	5.42	0.51	0.68
5	A'	546	524	16.41	0.54	0.48	0.65
6	A"	621	596	0.03	0.01	0.75	0.86

Atom	x (Å)	y (Å)
N1	0.092	-1.118
N2	0.000	0.109
N3	-0.244	1.210
H4	1.067	-1.406

	N1	N2	N3	H4
N1		1.2299	2.3513	1.0169
N2	1.2299		1.1274	1.8531
N3	2.3513	1.1274		2.9259
H4	1.0169	1.8531	2.9259

Number	Element	Mulliken
1	N	-0.491
2	N	0.296
3	N	-0.164
4	H	0.359

All results from a given calculation for HN₃ (hydrogen azide)

using model chemistry: HSEh1PBE/6-311G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

	x	y	z	Total
	1.895	-0.718	0.000	2.027
CHELPG
AIM
ESP

	x	y	z
x	1.852	-0.794	0.000
y	-0.794	5.353	0.000
z	0.000	0.000	1.361

<r²>	33.255
(<r²>)^1/2	5.767

All results from a given calculation for HN3 (hydrogen azide)

using model chemistry: HSEh1PBE/6-311G*

States and conformations

All results from a given calculation for HN₃ (hydrogen azide)