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

	hartrees
Energy at 0K	-130.325101
Energy at 298.15K
HF Energy	-130.325101
Nuclear repulsion energy	33.380026

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3207	3187	0.70
2	A₁	1637	1626	5.15
3	A₁	1160	1153	0.61
4	B₁	167i	166i	268.27
5	B₂	3315	3293	11.48
6	B₂	1150	1143	7.70

Atom	y (Å)	z (Å)
N1	0.000	-0.577
O2	0.000	0.780
H3	0.887	-1.104
H4	-0.887	-1.104

	N1	O2	H3	H4
N1		1.3571	1.0319	1.0319
O2	1.3571		2.0827	2.0827
H3	1.0319	2.0827		1.7740
H4	1.0319	2.0827	1.7740

All results from a given calculation for H₂NO (nitroxide)

using model chemistry: BLYP/3-21G*

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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-130.325128
Energy at 298.15K	-130.327281
HF Energy	-130.325128
Nuclear repulsion energy	33.356431

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3193	3173	1.25
2	A'	1636	1625	5.36
3	A'	1155	1147	0.73
4	A'	243	241	254.08
5	A"	3301	3279	13.21
6	A"	1157	1149	7.14

Atom	x (Å)	y (Å)	z (Å)
N1	-0.015	0.579	0.000
O2	-0.015	-0.780	0.000
H3	0.115	1.095	0.885
H4	0.115	1.095	-0.885

	N1	O2	H3	H4
N1		1.3587	1.0329	1.0329
O2	1.3587		2.0779	2.0779
H3	1.0329	2.0779		1.7695
H4	1.0329	2.0779	1.7695

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	N1	H3	120.728		O2	N1	H4	120.728
H3	N1	H4	118.544

Number	Element	Mulliken
1	N	-0.318
2	O	-0.267
3	H	0.293
4	H	0.293

	x	y	z	Total
	0.000	0.000	-2.895	2.895
CHELPG
AIM
ESP

<r²>	17.857
(<r²>)^1/2	4.226

All results from a given calculation for H2NO (nitroxide)

using model chemistry: BLYP/3-21G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for H₂NO (nitroxide)