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	hartrees
Energy at 0K	-131.743136
Energy at 298.15K
HF Energy	-131.743136
Nuclear repulsion energy	39.607801

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'	3884	3884	42.10	57.27	0.25	0.40
2	A'	3487	3487	1.73	107.76	0.09	0.17
3	A'	1681	1681	14.75	6.27	0.56	0.72
4	A'	1416	1416	28.26	2.08	0.61	0.76
5	A'	1155	1155	133.09	1.94	0.52	0.68
6	A'	978	978	14.87	11.13	0.19	0.33
7	A"	3568	3568	0.93	53.51	0.75	0.86
8	A"	1349	1349	0.02	5.04	0.75	0.86
9	A"	429	429	174.57	1.74	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
N1	-0.010	0.695	0.000
O2	-0.010	-0.728	0.000
H3	-0.943	-0.941	0.000
H4	0.546	0.950	0.809
H5	0.546	0.950	-0.809

	N1	O2	H3	H4	H5
N1		1.4236	1.8841	1.0142	1.0142
O2	1.4236		0.9573	1.9440	1.9440
H3	1.8841	0.9573		2.5394	2.5394
H4	1.0142	1.9440	2.5394		1.6185
H5	1.0142	1.9440	2.5394	1.6185

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	O2	H3	102.865		O2	N1	H4	104.519
O2	N1	H5	104.519		H4	N1	H5	105.865

All results from a given calculation for NH₂OH (hydroxylamine)

using model chemistry: mPW1PW91/Def2TZVPP

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	-0.224
2	O	-0.314
3	H	0.224
4	H	0.157
5	H	0.157

	x	y	z	Total
	0.099	0.555	0.000	0.563
CHELPG
AIM
ESP

	x	y	z
x	2.174	0.330	0.000
y	0.330	2.703	0.000
z	0.000	0.000	2.042

<r²>	20.463
(<r²>)^1/2	4.524

All results from a given calculation for NH2OH (hydroxylamine)

using model chemistry: mPW1PW91/Def2TZVPP

States and conformations

All results from a given calculation for NH₂OH (hydroxylamine)