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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	-129.874267
Energy at 298.15K
HF Energy	-129.665819
Nuclear repulsion energy	33.698448

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3516	3285	18.58
2	A₁	1721	1608	28.45
3	A₁	1220	1140	14.75
4	B₁	272i	255i	358.90
5	B₂	3666	3426	5.55
6	B₂	1233	1152	3.53

Atom	y (Å)	z (Å)
N1	0.000	-0.577
O2	0.000	0.774
H3	0.879	-1.075
H4	-0.879	-1.075

	N1	O2	H3	H4
N1		1.3513	1.0104	1.0104
O2	1.3513		2.0474	2.0474
H3	1.0104	2.0474		1.7587
H4	1.0104	2.0474	1.7587

All results from a given calculation for H₂NO (nitroxide)

using model chemistry: CISD/3-21G*

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	-129.874414
Energy at 298.15K	-129.876733
HF Energy	-129.666239
Nuclear repulsion energy	33.606071

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3490	3261	12.91
2	A'	1723	1610	27.52
3	A'	1200	1121	12.98
4	A'	369	344	340.30
5	A"	3635	3397	3.01
6	A"	1250	1168	2.33

Atom	x (Å)	y (Å)	z (Å)
N1	-0.023	0.583	0.000
O2	-0.023	-0.774	0.000
H3	0.171	1.056	0.874
H4	0.171	1.056	-0.874

	N1	O2	H3	H4
N1		1.3573	1.0126	1.0126
O2	1.3573		2.0378	2.0378
H3	1.0126	2.0378		1.7476
H4	1.0126	2.0378	1.7476

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	N1	H3	119.508		O2	N1	H4	119.508
H3	N1	H4	120.984

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	N1	H3	117.870		O2	N1	H4	117.870
H3	N1	H4	119.296

All results from a given calculation for H2NO (nitroxide)

using model chemistry: CISD/3-21G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for H₂NO (nitroxide)