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	hartrees
Energy at 0K	-131.623714
Energy at 298.15K
HF Energy	-131.623714
Nuclear repulsion energy	39.528926

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'	3867	3711	42.27	57.86	0.29	0.45
2	A'	3481	3340	1.25	105.41	0.11	0.20
3	A'	1683	1615	21.05	8.72	0.67	0.80
4	A'	1407	1350	30.83	3.05	0.69	0.81
5	A'	1145	1099	139.09	2.66	0.41	0.58
6	A'	977	938	18.12	11.63	0.23	0.37
7	A"	3567	3423	0.52	58.03	0.75	0.86
8	A"	1343	1289	0.00	8.56	0.75	0.86
9	A"	449	431	203.69	2.13	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
N1	-0.010	0.696	0.000
O2	-0.010	-0.730	0.000
H3	-0.947	-0.940	0.000
H4	0.545	0.953	0.812
H5	0.545	0.953	-0.812

	N1	O2	H3	H4	H5
N1		1.4262	1.8854	1.0161	1.0161
O2	1.4262		0.9603	1.9493	1.9493
H3	1.8854	0.9603		2.5430	2.5430
H4	1.0161	1.9493	2.5430		1.6239
H5	1.0161	1.9493	2.5430	1.6239

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	O2	H3	102.626		O2	N1	H4	104.657
O2	N1	H5	104.657		H4	N1	H5	106.093

All results from a given calculation for NH₂OH (hydroxylamine)

using model chemistry: PBE1PBE/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
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Number	Element	Mulliken
1	N	-0.351
2	O	-0.371
3	H	0.288
4	H	0.217
5	H	0.217

	x	y	z	Total
	0.099	0.625	0.000	0.633
CHELPG
AIM
ESP

	x	y	z
x	1.966	0.335	0.000
y	0.335	2.469	0.000
z	0.000	0.000	1.879

<r²>	20.566
(<r²>)^1/2	4.535

All results from a given calculation for NH2OH (hydroxylamine)

using model chemistry: PBE1PBE/TZVP

States and conformations

All results from a given calculation for NH₂OH (hydroxylamine)