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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	-130.711800
Energy at 298.15K
HF Energy	-130.387341
Nuclear repulsion energy	35.141560

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3499	3297	12.66
2	A₁	1719	1619	17.74
3	A₁	1527	1439	18.90
4	B₁	227i	214i	216.18
5	B₂	3645	3435	6.40
6	B₂	1289	1215	2.29

Atom	y (Å)	z (Å)
N1	0.000	-0.538
O2	0.000	0.734
H3	0.878	-1.051
H4	-0.878	-1.051

	N1	O2	H3	H4
N1		1.2719	1.0169	1.0169
O2	1.2719		1.9891	1.9891
H3	1.0169	1.9891		1.7563
H4	1.0169	1.9891	1.7563

All results from a given calculation for H₂NO (nitroxide)

using model chemistry: MP2=FULL/6-31G*

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	-130.711841
Energy at 298.15K	-130.714123
HF Energy	-130.387780
Nuclear repulsion energy	35.138215

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3486	3285	11.31
2	A'	1717	1618	19.64
3	A'	1524	1436	14.68
4	A'	317	299	217.83
5	A"	3632	3422	4.98
6	A"	1298	1223	2.10

Atom	x (Å)	y (Å)	z (Å)
N1	-0.015	0.539	0.000
O2	-0.015	-0.733	0.000
H3	0.110	1.043	0.876
H4	0.110	1.043	-0.876

	N1	O2	H3	H4
N1		1.2724	1.0178	1.0178
O2	1.2724		1.9843	1.9843
H3	1.0178	1.9843		1.7510
H4	1.0178	1.9843	1.7510

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	N1	H3	120.283		O2	N1	H4	120.283
H3	N1	H4	119.434

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	N1	H3	119.678		O2	N1	H4	119.678
H3	N1	H4	118.677

All results from a given calculation for H2NO (nitroxide)

using model chemistry: MP2=FULL/6-31G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for H₂NO (nitroxide)