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	hartrees
Energy at 0K	-164.678278
Energy at 298.15K
HF Energy	-164.678278
Nuclear repulsion energy	61.371124

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'	3410	3371	38.77	137.42	0.32	0.49
2	A'	2220	2195	312.40	15.05	0.41	0.58
3	A'	1270	1256	1.42	26.04	0.27	0.43
4	A'	1126	1114	198.22	5.63	0.59	0.74
5	A'	525	519	15.40	0.40	0.46	0.63
6	A"	580	574	0.87	0.01	0.75	0.86

Atom	x (Å)	y (Å)
N1	0.194	-1.114
N2	0.000	0.110
N3	-0.366	1.193
H4	1.199	-1.325

	N1	N2	N3	H4
N1		1.2389	2.3738	1.0266
N2	1.2389		1.1433	1.8699
N3	2.3738	1.1433		2.9646
H4	1.0266	1.8699	2.9646

Number	Element	Mulliken
1	N	-0.375
2	N	0.401
3	N	-0.251
4	H	0.225

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

using model chemistry: PBEPBEultrafine/TZVP

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
	1.922	-0.749	0.000	2.063
CHELPG
AIM
ESP

	x	y	z
x	2.349	-1.152	0.000
y	-1.152	5.775	0.000
z	0.000	0.000	1.761

<r²>	33.877
(<r²>)^1/2	5.820

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

using model chemistry: PBEPBEultrafine/TZVP

States and conformations

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