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	hartrees
Energy at 0K	-164.682039
Energy at 298.15K
HF Energy	-164.682039
Nuclear repulsion energy	61.415622

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'	3421	3393	44.79	120.96	0.28	0.44
2	A'	2214	2196	331.51	18.33	0.40	0.57
3	A'	1270	1260	0.85	30.60	0.18	0.30
4	A'	1142	1132	196.69	2.64	0.75	0.86
5	A'	534	530	14.31	0.23	0.15	0.27
6	A"	595	590	1.14	0.01	0.75	0.86

Atom	x (Å)	y (Å)
N1	0.132	-1.123
N2	0.000	0.109
N3	-0.292	1.212
H4	1.124	-1.385

	N1	N2	N3	H4
N1		1.2390	2.3735	1.0258
N2	1.2390		1.1413	1.8696
N3	2.3735	1.1413		2.9584
H4	1.0258	1.8696	2.9584

Number	Element	Mulliken
1	N	-0.547
2	N	0.706
3	N	-0.355
4	H	0.196

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

using model chemistry: PBEPBE/6-311+G(3df,2p)

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
	1.690	-0.855	0.000	1.894
CHELPG
AIM
ESP

	x	y	z
x	2.779	-0.842	0.000
y	-0.842	6.175	0.000
z	0.000	0.000	2.486

<r²>	33.881
(<r²>)^1/2	5.821

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

using model chemistry: PBEPBE/6-311+G(3df,2p)

States and conformations

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