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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	-130.706048
Energy at 298.15K
HF Energy	-130.387307
Nuclear repulsion energy	35.123434

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3498	3299	12.94
2	A₁	1717	1620	18.04
3	A₁	1525	1438	18.45
4	B₁	233i	220i	216.31
5	B₂	3645	3437	6.45
6	B₂	1288	1215	2.29

Atom	y (Å)	z (Å)
N1	0.000	-0.539
O2	0.000	0.734
H3	0.878	-1.051
H4	-0.878	-1.051

	N1	O2	H3	H4
N1		1.2728	1.0171	1.0171
O2	1.2728		1.9899	1.9899
H3	1.0171	1.9899		1.7567
H4	1.0171	1.9899	1.7567

All results from a given calculation for H₂NO (nitroxide)

using model chemistry: MP2/6-31G*

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	-130.706093
Energy at 298.15K	-130.708382
HF Energy	-130.387767
Nuclear repulsion energy	35.119533

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3485	3286	11.51
2	A'	1716	1618	20.02
3	A'	1522	1435	14.06
4	A'	324	305	218.27
5	A"	3631	3424	4.96
6	A"	1297	1223	2.09

Atom	x (Å)	y (Å)	z (Å)
N1	-0.015	0.540	0.000
O2	-0.015	-0.733	0.000
H3	0.112	1.043	0.876
H4	0.112	1.043	-0.876

	N1	O2	H3	H4
N1		1.2733	1.0180	1.0180
O2	1.2733		1.9848	1.9848
H3	1.0180	1.9848		1.7512
H4	1.0180	1.9848	1.7512

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	N1	H3	120.276		O2	N1	H4	120.276
H3	N1	H4	119.449

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	N1	H3	119.642		O2	N1	H4	119.642
H3	N1	H4	118.656

All results from a given calculation for H2NO (nitroxide)

using model chemistry: MP2/6-31G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for H₂NO (nitroxide)