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	hartrees
Energy at 0K	-164.729434
Energy at 298.15K
HF Energy	-164.729434
Nuclear repulsion energy	61.701228

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'	3558	3388	52.59	112.15	0.30	0.46
2	A'	2326	2215	442.06	26.75	0.41	0.59
3	A'	1318	1255	1.25	26.39	0.26	0.42
4	A'	1194	1137	231.05	4.30	0.49	0.66
5	A'	531	506	18.56	0.28	0.21	0.35
6	A"	598	570	0.24	0.06	0.75	0.86

Atom	x (Å)	y (Å)
N1	0.100	-1.125
N2	0.000	0.111
N3	-0.255	1.213
H4	1.084	-1.391

	N1	N2	N3	H4
N1		1.2397	2.3647	1.0192
N2	1.2397		1.1313	1.8521
N3	2.3647	1.1313		2.9281
H4	1.0192	1.8521	2.9281

Number	Element	Mulliken
1	N	-1.020
2	N	0.895
3	N	-0.191
4	H	0.316

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

using model chemistry: wB97X-D/6-31+G**

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
	1.903	-0.559	0.000	1.984
CHELPG
AIM
ESP

	x	y	z
x	2.171	-0.780	0.000
y	-0.780	6.065	0.000
z	0.000	0.000	1.905

<r²>	33.691
(<r²>)^1/2	5.804

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

using model chemistry: wB97X-D/6-31+G**

States and conformations

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