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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	-129.256379
Energy at 298.15K
HF Energy	-129.256379
Nuclear repulsion energy	32.887921

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3278	3033	1.43
2	A₁	1715	1587	4.14
3	A₁	1300	1203	0.58
4	B₁	580i	536i	221.68
5	B₂	3449	3191	32.55
6	B₂	1129	1045	1.75

Atom	y (Å)	z (Å)
N1	0.000	-0.575
O2	0.000	0.791
H3	0.899	-1.152
H4	-0.899	-1.152

	N1	O2	H3	H4
N1		1.3656	1.0678	1.0678
O2	1.3656		2.1403	2.1403
H3	1.0678	2.1403		1.7972
H4	1.0678	2.1403	1.7972

All results from a given calculation for H₂NO (nitroxide)

using model chemistry: BLYP/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	-129.260080
Energy at 298.15K	-129.262581
HF Energy	-129.260080
Nuclear repulsion energy	32.542044

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3126	2892	18.71
2	A'	1735	1605	3.84
3	A'	1239	1146	0.45
4	A'	706	653	141.72
5	A"	3305	3058	58.80
6	A"	1230	1138	0.08

Atom	x (Å)	y (Å)	z (Å)
N1	-0.054	0.600	0.000
O2	-0.054	-0.788	0.000
H3	0.404	1.050	0.874
H4	0.404	1.050	-0.874

	N1	O2	H3	H4
N1		1.3882	1.0841	1.0841
O2	1.3882		2.0862	2.0862
H3	1.0841	2.0862		1.7473
H4	1.0841	2.0862	1.7473

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	N1	H3	122.698		O2	N1	H4	122.698
H3	N1	H4	114.605

Number	Element	Mulliken
1	N	-0.251
2	O	-0.106
3	H	0.179
4	H	0.179

	x	y	z	Total
	0.000	0.000	-2.052	2.052
CHELPG
AIM
ESP

<r²>	17.680
(<r²>)^1/2	4.205

All results from a given calculation for H2NO (nitroxide)

using model chemistry: BLYP/STO-3G

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for H₂NO (nitroxide)