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	hartrees
Energy at 0K	-164.617813
Energy at 298.15K
HF Energy	-164.617813
Nuclear repulsion energy	60.946667

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'	3396	3348	23.28	134.09	0.33	0.50
2	A'	2240	2208	252.15	10.29	0.35	0.51
3	A'	1283	1264	0.66	22.19	0.33	0.50
4	A'	1159	1142	196.48	5.66	0.48	0.65
5	A'	519	512	14.28	0.55	0.53	0.69
6	A"	584	576	0.08	0.06	0.75	0.86

Atom	x (Å)	y (Å)
N1	0.163	-1.127
N2	0.000	0.108
N3	-0.329	1.214
H4	1.166	-1.357

	N1	N2	N3	H4
N1		1.2455	2.3921	1.0299
N2	1.2455		1.1541	1.8724
N3	2.3921	1.1541		2.9742
H4	1.0299	1.8724	2.9742

Number	Element	Mulliken
1	N	-0.461
2	N	0.345
3	N	-0.239
4	H	0.355

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

using model chemistry: PBEPBE/6-31G*

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
	1.875	-0.813	0.000	2.044
CHELPG
AIM
ESP

	x	y	z
x	2.041	-1.052	0.000
y	-1.052	5.212	0.000
z	0.000	0.000	1.284

<r²>	33.928
(<r²>)^1/2	5.825

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

using model chemistry: PBEPBE/6-31G*

States and conformations

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