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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	-130.425591
Energy at 298.15K
HF Energy	-130.425591
Nuclear repulsion energy	35.684226

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3779	3418	17.59
2	A₁	1854	1676	39.79
3	A₁	1497	1354	11.33
4	B₁	514i	465i	286.33
5	B₂	3942	3565	15.71
6	B₂	1410	1276	0.22

Atom	y (Å)	z (Å)
N1	0.000	-0.534
O2	0.000	0.723
H3	0.865	-1.022
H4	-0.865	-1.022

	N1	O2	H3	H4
N1		1.2572	0.9931	0.9931
O2	1.2572		1.9475	1.9475
H3	0.9931	1.9475		1.7304
H4	0.9931	1.9475	1.7304

All results from a given calculation for H₂NO (nitroxide)

using model chemistry: HF/6-311G*

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	-130.426731
Energy at 298.15K	-130.429295
HF Energy	-130.426731
Nuclear repulsion energy	35.504876

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3741	3383	5.31
2	A'	1868	1690	34.56
3	A'	1439	1301	7.30
4	A'	654	591	287.99
5	A"	3877	3506	5.46
6	A"	1459	1320	0.00

Atom	x (Å)	y (Å)	z (Å)
N1	-0.034	0.546	0.000
O2	-0.034	-0.723	0.000
H3	0.257	0.982	0.847
H4	0.257	0.982	-0.847

	N1	O2	H3	H4
N1		1.2684	0.9966	0.9966
O2	1.2684		1.9260	1.9260
H3	0.9966	1.9260		1.6950
H4	0.9966	1.9260	1.6950

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	N1	H3	119.405		O2	N1	H4	119.405
H3	N1	H4	121.191

Number	Element	Mulliken
1	N	-0.479
2	O	-0.242
3	H	0.360
4	H	0.360

	x	y	z	Total
	0.000	0.000	-2.877	2.877
CHELPG
AIM
ESP

<r²>	16.621
(<r²>)^1/2	4.077

All results from a given calculation for H2NO (nitroxide)

using model chemistry: HF/6-311G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for H₂NO (nitroxide)