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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	-130.406656
Energy at 298.15K
HF Energy	-130.406656
Nuclear repulsion energy	35.680105

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3754	3399	23.77
2	A₁	1810	1639	41.04
3	A₁	1497	1356	9.54
4	B₁	471i	427i	235.08
5	B₂	3924	3553	24.10
6	B₂	1388	1256	0.12

Atom	y (Å)	z (Å)
N1	0.000	-0.534
O2	0.000	0.723
H3	0.866	-1.022
H4	-0.866	-1.022

	N1	O2	H3	H4
N1		1.2570	0.9940	0.9940
O2	1.2570		1.9478	1.9478
H3	0.9940	1.9478		1.7325
H4	0.9940	1.9478	1.7325

All results from a given calculation for H₂NO (nitroxide)

using model chemistry: HF/6-31G(2df,p)

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	-130.407475
Energy at 298.15K	-130.410010
HF Energy	-130.407475
Nuclear repulsion energy	35.520350

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3716	3365	11.03
2	A'	1817	1645	34.80
3	A'	1445	1308	6.79
4	A'	602	545	255.44
5	A"	3865	3500	12.50
6	A"	1427	1292	0.01

Atom	x (Å)	y (Å)	z (Å)
N1	-0.032	0.544	0.000
O2	-0.032	-0.723	0.000
H3	0.238	0.988	0.852
H4	0.238	0.988	-0.852

	N1	O2	H3	H4
N1		1.2666	0.9976	0.9976
O2	1.2666		1.9297	1.9297
H3	0.9976	1.9297		1.7035
H4	0.9976	1.9297	1.7035

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	N1	H3	119.374		O2	N1	H4	119.374
H3	N1	H4	121.252

Number	Element	Mulliken
1	N	-0.246
2	O	-0.356
3	H	0.301
4	H	0.301

	x	y	z	Total
	0.000	0.000	-2.787	2.787
CHELPG
AIM
ESP

<r²>	16.537
(<r²>)^1/2	4.067

All results from a given calculation for H2NO (nitroxide)

using model chemistry: HF/6-31G(2df,p)

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for H₂NO (nitroxide)