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	hartrees
Energy at 0K	-164.696520
Energy at 298.15K
HF Energy	-164.696520
Nuclear repulsion energy	59.884516

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'	3318	3293	11.91	163.49	0.35	0.52
2	A'	2064	2048	177.05	6.71	0.34	0.51
3	A'	1223	1213	25.55	23.76	0.47	0.64
4	A'	1046	1038	209.57	10.05	0.27	0.43
5	A'	475	471	11.35	0.41	0.58	0.73
6	A"	509	505	8.62	0.23	0.75	0.86

Atom	x (Å)	y (Å)
N1	0.402	-1.082
N2	0.000	0.121
N3	-0.606	1.128
H4	1.434	-1.169

	N1	N2	N3	H4
N1		1.2683	2.4289	1.0357
N2	1.2683		1.1754	1.9285
N3	2.4289	1.1754		3.0719
H4	1.0357	1.9285	3.0719

Number	Element	Mulliken
1	N	-0.286
2	N	0.070
3	N	-0.099
4	H	0.315

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

using model chemistry: BLYP/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
	2.206	-0.459	0.000	2.253
CHELPG
AIM
ESP

	x	y	z
x	2.583	-1.795	0.000
y	-1.795	4.776	0.000
z	0.000	0.000	1.054

<r²>	35.006
(<r²>)^1/2	5.917

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

using model chemistry: BLYP/6-31G

States and conformations

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