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	hartrees
Energy at 0K	-164.746691
Energy at 298.15K
HF Energy	-164.746691
Nuclear repulsion energy	61.744001

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'	3553	3382	55.39	115.11	0.30	0.46
2	A'	2336	2224	423.72	24.11	0.41	0.58
3	A'	1326	1262	4.71	26.03	0.24	0.39
4	A'	1188	1131	219.26	4.99	0.66	0.79
5	A'	538	512	18.21	0.26	0.20	0.33
6	A"	607	577	0.43	0.05	0.75	0.86

Atom	x (Å)	y (Å)
N1	0.110	-1.122
N2	0.000	0.109
N3	-0.266	1.211
H4	1.093	-1.388

	N1	N2	N3	H4
N1		1.2356	2.3623	1.0181
N2	1.2356		1.1332	1.8538
N3	2.3623	1.1332		2.9328
H4	1.0181	1.8538	2.9328

Number	Element	Mulliken
1	N	-1.017
2	N	0.945
3	N	-0.245
4	H	0.317

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

using model chemistry: mPW1PW91/6-31+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
	1.900	-0.646	0.000	2.006
CHELPG
AIM
ESP

	x	y	z
x	2.177	-0.813	0.000
y	-0.813	6.023	0.000
z	0.000	0.000	1.901

<r²>	33.644
(<r²>)^1/2	5.800

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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