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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	²B₁
1	2	no	CS	²A^'

	hartrees
Energy at 0K	-26.974935
Energy at 298.15K	-26.977305
HF Energy	-26.974935
Nuclear repulsion energy	20.501182

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3442	3354	1.26
2	A₁	1689	1646	18.52
3	A₁	1297	1264	0.10
4	B₁	407	397	316.13
5	B₂	3612	3519	0.22
6	B₂	1225	1194	6.34

Atom	y (Å)	z (Å)
N1	0.000	-0.569
O2	0.000	0.766
H3	0.885	-1.071
H4	-0.885	-1.071

	N1	O2	H3	H4
N1		1.3353	1.0178	1.0178
O2	1.3353		2.0394	2.0394
H3	1.0178	2.0394		1.7708
H4	1.0178	2.0394	1.7708

All results from a given calculation for H₂NO (nitroxide)

using model chemistry: B3LYP/CEP-121G

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

	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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Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3444	3356	1.26
2	A'	1688	1645	18.54
3	A'	1297	1264	0.09
4	A'	404	394	316.32
5	A"	3614	3522	0.24
6	A"	1225	1194	6.34

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	N1	H3	119.548		O2	N1	H4	119.548
H3	N1	H4	120.905

Number	Element	Mulliken
1	N	-0.385
2	O	-0.206
3	H	0.296
4	H	0.296

	x	y	z	Total
	0.000	0.000	-3.226	3.226
CHELPG
AIM
ESP

<r²>	16.008
(<r²>)^1/2	4.001

All results from a given calculation for H2NO (nitroxide)

using model chemistry: B3LYP/CEP-121G

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for H₂NO (nitroxide)