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	hartrees
Energy at 0K	-164.767012
Energy at 298.15K
HF Energy	-164.767012
Nuclear repulsion energy	61.638498

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'	3432	3385	35.48	130.13	0.30	0.46
2	A'	2225	2195	317.78	17.00	0.38	0.56
3	A'	1278	1260	0.89	26.90	0.26	0.41
4	A'	1160	1144	201.72	2.77	0.39	0.56
5	A'	539	531	14.24	0.41	0.42	0.60
6	A"	602	594	0.49	0.02	0.75	0.86

Atom	x (Å)	y (Å)
N1	0.128	-1.120
N2	0.000	0.109
N3	-0.288	1.208
H4	1.116	-1.380

	N1	N2	N3	H4
N1		1.2358	2.3654	1.0210
N2	1.2358		1.1364	1.8609
N3	2.3654	1.1364		2.9447
H4	1.0210	1.8609	2.9447

Number	Element	Mulliken
1	N	-0.324
2	N	0.351
3	N	-0.210
4	H	0.183

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

using model chemistry: B97D3/Def2TZVPP

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
	1.707	-0.837	0.000	1.901
CHELPG
AIM
ESP

	x	y	z
x	2.433	-0.879	0.000
y	-0.879	5.820	0.000
z	0.000	0.000	1.994

<r²>	33.542
(<r²>)^1/2	5.792

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

using model chemistry: B97D3/Def2TZVPP

States and conformations

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