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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	-130.432180
Energy at 298.15K
HF Energy	-130.432180
Nuclear repulsion energy	35.170555

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3231	3196	6.29
2	A₁	1583	1565	2.22
3	A₁	1447	1431	21.25
4	B₁	208i	206i	157.09
5	B₂	3323	3287	2.87
6	B₂	1215	1202	2.24

Atom	y (Å)	z (Å)
N1	0.000	-0.530
O2	0.000	0.731
H3	0.887	-1.068
H4	-0.887	-1.068

	N1	O2	H3	H4
N1		1.2604	1.0378	1.0378
O2	1.2604		2.0056	2.0056
H3	1.0378	2.0056		1.7746
H4	1.0378	2.0056	1.7746

All results from a given calculation for H₂NO (nitroxide)

using model chemistry: LSDA/cc-pVDZ

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	-130.432221
Energy at 298.15K	-130.434469
HF Energy	-130.432221
Nuclear repulsion energy	35.162871

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3214	3179	8.45
2	A'	1582	1564	2.41
3	A'	1443	1427	21.78
4	A'	293	290	153.35
5	A"	3307	3270	4.33
6	A"	1223	1210	2.12

Atom	x (Å)	y (Å)	z (Å)
N1	-0.016	0.531	0.000
O2	-0.016	-0.730	0.000
H3	0.118	1.060	0.884
H4	0.118	1.060	-0.884

	N1	O2	H3	H4
N1		1.2610	1.0389	1.0389
O2	1.2610		2.0010	2.0010
H3	1.0389	2.0010		1.7679
H4	1.0389	2.0010	1.7679

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	N1	H3	121.242		O2	N1	H4	121.242
H3	N1	H4	117.516

Number	Element	Mulliken
1	N	0.012
2	O	-0.285
3	H	0.136
4	H	0.136

	x	y	z	Total
	0.000	0.000	-2.999	2.999
CHELPG
AIM
ESP

<r²>	16.902
(<r²>)^1/2	4.111

All results from a given calculation for H2NO (nitroxide)

using model chemistry: LSDA/cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for H₂NO (nitroxide)