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	hartrees
Energy at 0K	-163.641765
Energy at 298.15K
HF Energy	-163.504416
Nuclear repulsion energy	59.964869

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'	3336	3336	16.73	151.65	0.36	0.53
2	A'	2002	2002	126.85	1.93	0.20	0.34
3	A'	1223	1223	100.76	22.47	0.59	0.74
4	A'	1000	1000	165.15	10.24	0.13	0.22
5	A'	500	500	16.20	0.25	0.30	0.46
6	A"	536	536	6.24	0.26	0.75	0.86

Atom	x (Å)	y (Å)
N1	0.348	-1.104
N2	0.000	0.120
N3	-0.545	1.155
H4	1.377	-1.199

	N1	N2	N3	H4
N1		1.2729	2.4291	1.0336
N2	1.2729		1.1693	1.9074
N3	2.4291	1.1693		3.0391
H4	1.0336	1.9074	3.0391

Number	Element	Mulliken
1	N	-0.310
2	N	-0.001
3	N	-0.020
4	H	0.331

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

using model chemistry: B2PLYP/3-21G

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
	2.061	-0.379	0.000	2.095
CHELPG
AIM
ESP

	x	y	z
x	2.119	-1.577	0.000
y	-1.577	4.457	0.000
z	0.000	0.000	0.796

<r²>	34.714
(<r²>)^1/2	5.892

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

using model chemistry: B2PLYP/3-21G

States and conformations

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