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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	-129.289819
Energy at 298.15K
HF Energy	-129.289819
Nuclear repulsion energy	33.516189

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3563	3131	3.92
2	A₁	1776	1561	13.79
3	A₁	1416	1245	4.42
4	B₁	566i	497i	257.76
5	B₂	3771	3314	3.83
6	B₂	1204	1058	0.63

Atom	y (Å)	z (Å)
N1	0.000	-0.566
O2	0.000	0.775
H3	0.888	-1.121
H4	-0.888	-1.121

	N1	O2	H3	H4
N1		1.3407	1.0476	1.0476
O2	1.3407		2.0941	2.0941
H3	1.0476	2.0941		1.7761
H4	1.0476	2.0941	1.7761

All results from a given calculation for H₂NO (nitroxide)

using model chemistry: mPW1PW91/STO-3G

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	-129.293021
Energy at 298.15K	-129.295537
HF Energy	-129.293021
Nuclear repulsion energy	33.173593

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3449	3032	1.46
2	A'	1806	1587	10.53
3	A'	1351	1187	1.18
4	A'	697	613	183.06
5	A"	3653	3211	14.96
6	A"	1304	1146	0.23

Atom	x (Å)	y (Å)	z (Å)
N1	-0.051	0.590	0.000
O2	-0.051	-0.773	0.000
H3	0.383	1.028	0.863
H4	0.383	1.028	-0.863

	N1	O2	H3	H4
N1		1.3631	1.0606	1.0606
O2	1.3631		2.0440	2.0440
H3	1.0606	2.0440		1.7260
H4	1.0606	2.0440	1.7260

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	N1	H3	122.038		O2	N1	H4	122.038
H3	N1	H4	115.925

Number	Element	Mulliken
1	N	-0.282
2	O	-0.105
3	H	0.194
4	H	0.194

	x	y	z	Total
	0.000	0.000	-2.084	2.084
CHELPG
AIM
ESP

<r²>	17.233
(<r²>)^1/2	4.151

All results from a given calculation for H2NO (nitroxide)

using model chemistry: mPW1PW91/STO-3G

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for H₂NO (nitroxide)