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	hartrees
Energy at 0K	-164.675417
Energy at 298.15K
HF Energy	-164.477112
Nuclear repulsion energy	61.440536

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'	3526	3368	49.02	114.05	0.32	0.49
2	A'	2237	2136	271.03	8.39	0.30	0.46
3	A'	1285	1227	11.88	25.11	0.32	0.48
4	A'	1179	1126	201.03	3.10	0.20	0.34
5	A'	543	518	16.83	0.54	0.42	0.59
6	A"	607	580	0.01	0.10	0.75	0.86

Atom	x (Å)	y (Å)
N1	0.119	-1.126
N2	0.000	0.108
N3	-0.277	1.215
H4	1.106	-1.380

	N1	N2	N3	H4
N1		1.2404	2.3748	1.0187
N2	1.2404		1.1411	1.8546
N3	2.3748	1.1411		2.9412
H4	1.0187	1.8546	2.9412

Number	Element	Mulliken
1	N	-0.428
2	N	0.341
3	N	-0.211
4	H	0.299

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

using model chemistry: B2PLYP/6-31G(2df,p)

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
	1.700	-0.761	0.000	1.862
CHELPG
AIM
ESP

	x	y	z
x	2.177	-0.856	0.000
y	-0.856	5.297	0.000
z	0.000	0.000	1.621

<r²>	33.568
(<r²>)^1/2	5.794

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

using model chemistry: B2PLYP/6-31G(2df,p)

States and conformations

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