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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	²B₁
1	2	no	CS	²A^'

	hartrees
Energy at 0K	-130.921882
Energy at 298.15K	-130.924128
HF Energy	-130.459864
Nuclear repulsion energy	35.508711

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3486	3311	5.94
2	A₁	1689	1604	9.65
3	A₁	1521	1445	41.77
4	B₁	284	270	157.72
5	B₂	3637	3454	21.82
6	B₂	1280	1216	1.01

Atom	y (Å)	z (Å)
N1	0.000	-0.532
O2	0.000	0.725
H3	0.875	-1.039
H4	-0.875	-1.039

	N1	O2	H3	H4
N1		1.2569	1.0109	1.0109
O2	1.2569		1.9687	1.9687
H3	1.0109	1.9687		1.7494
H4	1.0109	1.9687	1.7494

All results from a given calculation for H₂NO (nitroxide)

using model chemistry: MP2/aug-cc-pVQZ

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	-130.921069
Energy at 298.15K
HF Energy	-130.460734
Nuclear repulsion energy	35.666433

Atom	x (Å)	y (Å)	z (Å)
N1	-0.023	0.534	0.000
O2	-0.023	-0.722	0.000
H3	0.169	1.017	0.855
H4	0.169	1.017	-0.855

	N1	O2	H3	H4
N1		1.2555	1.0004	1.0004
O2	1.2555		1.9470	1.9470
H3	1.0004	1.9470		1.7094
H4	1.0004	1.9470	1.7094

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	N1	H3	120.085		O2	N1	H4	120.085
H3	N1	H4	119.830

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	N1	H3	118.891		O2	N1	H4	118.891
H3	N1	H4	117.381

All results from a given calculation for H2NO (nitroxide)

using model chemistry: MP2/aug-cc-pVQZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for H₂NO (nitroxide)