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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	-131.093019
Energy at 298.15K
HF Energy	-131.093019
Nuclear repulsion energy	35.317651

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3472	3321	0.32
2	A₁	1697	1623	14.59
3	A₁	1442	1379	6.28
4	B₁	201i	192i	202.97
5	B₂	3602	3446	2.75
6	B₂	1290	1234	1.76

Atom	y (Å)	z (Å)
N1	0.000	-0.535
O2	0.000	0.730
H3	0.875	-1.046
H4	-0.875	-1.046

	N1	O2	H3	H4
N1		1.2650	1.0132	1.0132
O2	1.2650		1.9795	1.9795
H3	1.0132	1.9795		1.7504
H4	1.0132	1.9795	1.7504

All results from a given calculation for H₂NO (nitroxide)

using model chemistry: mPW1PW91/6-311G**

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	-131.093051
Energy at 298.15K	-131.095289
HF Energy	-131.093051
Nuclear repulsion energy	35.303577

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3459	3309	0.11
2	A'	1696	1623	14.48
3	A'	1436	1374	6.23
4	A'	279	267	196.71
5	A"	3587	3432	1.80
6	A"	1297	1241	1.60

Atom	x (Å)	y (Å)	z (Å)
N1	-0.014	0.537	0.000
O2	-0.014	-0.729	0.000
H3	0.108	1.039	0.872
H4	0.108	1.039	-0.872

	N1	O2	H3	H4
N1		1.2659	1.0141	1.0141
O2	1.2659		1.9757	1.9757
H3	1.0141	1.9757		1.7446
H4	1.0141	1.9757	1.7446

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	N1	H3	120.259		O2	N1	H4	120.259
H3	N1	H4	119.481

Number	Element	Mulliken
1	N	-0.151
2	O	-0.293
3	H	0.222
4	H	0.222

	x	y	z	Total
	0.000	0.000	-3.061	3.061
CHELPG
AIM
ESP

<r²>	16.822
(<r²>)^1/2	4.101

All results from a given calculation for H2NO (nitroxide)

using model chemistry: mPW1PW91/6-311G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for H₂NO (nitroxide)