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	hartrees
Energy at 0K	-131.693828
Energy at 298.15K
HF Energy	-131.529968
Nuclear repulsion energy	39.273753

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'	3834	3677	45.39	63.13	0.18	0.31
2	A'	3476	3334	1.53	123.13	0.07	0.13
3	A'	1671	1603	14.91	4.14	0.53	0.69
4	A'	1398	1341	25.90	2.92	0.15	0.27
5	A'	1148	1101	123.93	1.92	0.09	0.17
6	A'	926	888	12.93	11.89	0.23	0.37
7	A"	3556	3411	4.11	50.86	0.75	0.86
8	A"	1332	1278	0.13	1.93	0.75	0.86
9	A"	414	397	165.59	0.23	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
N1	-0.010	0.706	0.000
O2	-0.010	-0.737	0.000
H3	-0.948	-0.945	0.000
H4	0.549	0.950	0.810
H5	0.549	0.950	-0.810

	N1	O2	H3	H4	H5
N1		1.4434	1.8985	1.0140	1.0140
O2	1.4434		0.9604	1.9531	1.9531
H3	1.8985	0.9604		2.5466	2.5466
H4	1.0140	1.9531	2.5466		1.6203
H5	1.0140	1.9531	2.5466	1.6203

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	O2	H3	102.471		O2	N1	H4	103.898
O2	N1	H5	103.898		H4	N1	H5	106.066

All results from a given calculation for NH₂OH (hydroxylamine)

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVTZ

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	-0.228
2	O	-0.342
3	H	0.206
4	H	0.182
5	H	0.182

	x	y	z	Total
	0.123	0.590	0.000	0.603
CHELPG
AIM
ESP

	x	y	z
x	2.677	0.245	0.000
y	0.245	3.250	0.000
z	0.000	0.000	2.506

<r²>	20.940
(<r²>)^1/2	4.576

All results from a given calculation for NH2OH (hydroxylamine)

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for NH₂OH (hydroxylamine)