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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	-130.996086
Energy at 298.15K	-130.998475
HF Energy	-130.996086
Nuclear repulsion energy	34.536727

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3529	3365	4.07
2	A₁	1725	1645	18.89
3	A₁	1327	1265	0.10
4	B₁	428	408	338.33
5	B₂	3680	3510	1.35
6	B₂	1268	1210	5.85

Atom	y (Å)	z (Å)
N1	0.000	-0.555
O2	0.000	0.751
H3	0.875	-1.060
H4	-0.875	-1.060

	N1	O2	H3	H4
N1		1.3062	1.0098	1.0098
O2	1.3062		2.0111	2.0111
H3	1.0098	2.0111		1.7491
H4	1.0098	2.0111	1.7491

All results from a given calculation for H₂NO (nitroxide)

using model chemistry: B1B95/6-31G

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'	3529	3366	4.08
2	A'	1724	1645	18.90
3	A'	1327	1265	0.09
4	A'	427	407	338.44
5	A"	3681	3510	1.38
6	A"	1268	1210	5.85

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	N1	H3	119.996		O2	N1	H4	119.996
H3	N1	H4	120.008

Number	Element	Mulliken
1	N	-0.361
2	O	-0.321
3	H	0.341
4	H	0.341

	x	y	z	Total
	0.000	0.000	-3.255	3.255
CHELPG
AIM
ESP

<r²>	17.324
(<r²>)^1/2	4.162

All results from a given calculation for H2NO (nitroxide)

using model chemistry: B1B95/6-31G

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for H₂NO (nitroxide)