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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	-26.970939
Energy at 298.15K	-26.973328
HF Energy	-26.970939
Nuclear repulsion energy	20.432058

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3486	3376	3.46
2	A₁	1678	1625	21.81
3	A₁	1296	1255	0.00
4	B₁	438	424	379.02
5	B₂	3655	3539	0.99
6	B₂	1217	1178	7.33

Atom	y (Å)	z (Å)
N1	0.000	-0.571
O2	0.000	0.768
H3	0.889	-1.075
H4	-0.889	-1.075

	N1	O2	H3	H4
N1		1.3392	1.0222	1.0222
O2	1.3392		2.0465	2.0465
H3	1.0222	2.0465		1.7785
H4	1.0222	2.0465	1.7785

All results from a given calculation for H₂NO (nitroxide)

using model chemistry: B3LYP/CEP-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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Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3487	3377	3.48
2	A'	1677	1624	21.83
3	A'	1296	1255	0.00
4	A'	436	422	379.26
5	A"	3656	3541	1.03
6	A"	1217	1178	7.33

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	N1	H3	119.549		O2	N1	H4	119.549
H3	N1	H4	120.902

Number	Element	Mulliken
1	N	-0.380
2	O	-0.195
3	H	0.288
4	H	0.288

	x	y	z	Total
	0.000	0.000	-3.252	3.252
CHELPG
AIM
ESP

<r²>	16.036
(<r²>)^1/2	4.005

All results from a given calculation for H2NO (nitroxide)

using model chemistry: B3LYP/CEP-31G

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for H₂NO (nitroxide)