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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	-131.010922
Energy at 298.15K	-131.007117
HF Energy	-131.082450
Nuclear repulsion energy	34.968708

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3422	3287	0.00
2	A₁	1691	1624	10.37
3	A₁	1405	1350	5.99
4	B₁	405i	389i	215.29
5	B₂	3543	3402	0.02
6	B₂	1265	1215	2.43

Atom	y (Å)	z (Å)
N1	0.000	-0.542
O2	0.000	0.738
H3	0.879	-1.057
H4	-0.879	-1.057

	N1	O2	H3	H4
N1		1.2795	1.0189	1.0189
O2	1.2795		1.9984	1.9984
H3	1.0189	1.9984		1.7583
H4	1.0189	1.9984	1.7583

All results from a given calculation for H₂NO (nitroxide)

using model chemistry: G3B3

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	-131.009758
Energy at 298.15K	-131.012292
HF Energy	-131.082925
Nuclear repulsion energy	34.918781

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3377	3243	1.26
2	A'	1693	1626	10.21
3	A'	1384	1329	6.43
4	A'	540	519	197.96
5	A"	3493	3354	1.33
6	A"	1295	1243	1.82

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	N1	H3	120.294		O2	N1	H4	120.294
H3	N1	H4	119.411

Number	Element	Mulliken
1	N	-0.328
2	O	-0.335
3	H	0.332
4	H	0.332

	x	y	z	Total
	0.000	0.000	-3.047	3.047
CHELPG
AIM
ESP

<r²>	16.988
(<r²>)^1/2	4.122

All results from a given calculation for H2NO (nitroxide)

using model chemistry: G3B3

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for H₂NO (nitroxide)