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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	-130.888004
Energy at 298.15K
HF Energy	-130.447698
Nuclear repulsion energy	35.244809

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3524	3317	3.45
2	A₁	1687	1588	18.09
3	A₁	1417	1334	2.19
4	B₁	320i	301i	187.18
5	B₂	3667	3452	12.69
6	B₂	1281	1205	0.80

Atom	y (Å)	z (Å)
N1	0.000	-0.539
O2	0.000	0.732
H3	0.874	-1.041
H4	-0.874	-1.041

	N1	O2	H3	H4
N1		1.2714	1.0078	1.0078
O2	1.2714		1.9770	1.9770
H3	1.0078	1.9770		1.7478
H4	1.0078	1.9770	1.7478

All results from a given calculation for H₂NO (nitroxide)

using model chemistry: CCSD/cc-pVTZ

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	-130.888194
Energy at 298.15K	-130.890598
HF Energy	-130.448220
Nuclear repulsion energy	35.196300

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3499	3293	1.66
2	A'	1686	1587	18.06
3	A'	1400	1318	1.91
4	A'	434	408	185.74
5	A"	3637	3424	8.44
6	A"	1297	1221	0.50

Atom	x (Å)	y (Å)	z (Å)
N1	-0.022	0.543	0.000
O2	-0.022	-0.731	0.000
H3	0.167	1.024	0.867
H4	0.167	1.024	-0.867

	N1	O2	H3	H4
N1		1.2745	1.0097	1.0097
O2	1.2745		1.9675	1.9675
H3	1.0097	1.9675		1.7344
H4	1.0097	1.9675	1.7344

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	N1	H3	119.874		O2	N1	H4	119.874
H3	N1	H4	120.252

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	N1	H3	118.468		O2	N1	H4	118.468
H3	N1	H4	118.380

All results from a given calculation for H2NO (nitroxide)

using model chemistry: CCSD/cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for H₂NO (nitroxide)