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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	-130.731699
Energy at 298.15K
HF Energy	-130.386821
Nuclear repulsion energy	34.915766

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3468	3311
2	A₁	1696	1620
3	A₁	1455	1389
4	B₁	372i	356i
5	B₂	3610	3447
6	B₂	1273	1216

Atom	y (Å)	z (Å)
N1	0.000	-0.543
O2	0.000	0.739
H3	0.881	-1.055
H4	-0.881	-1.055

	N1	O2	H3	H4
N1		1.2825	1.0186	1.0186
O2	1.2825		1.9988	1.9988
H3	1.0186	1.9988		1.7614
H4	1.0186	1.9988	1.7614

All results from a given calculation for H₂NO (nitroxide)

using model chemistry: MP4/6-31G*

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	-130.732015
Energy at 298.15K	-130.734465
HF Energy	-130.387925
Nuclear repulsion energy	34.881756

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3434	3279
2	A'	1695	1619
3	A'	1438	1373
4	A'	496	473
5	A"	3573	3412
6	A"	1295	1237

Atom	x (Å)	y (Å)	z (Å)
N1	-0.025	0.548	0.000
O2	-0.025	-0.738	0.000
H3	0.187	1.033	0.873
H4	0.187	1.033	-0.873

	N1	O2	H3	H4
N1		1.2851	1.0211	1.0211
O2	1.2851		1.9856	1.9856
H3	1.0211	1.9856		1.7457
H4	1.0211	1.9856	1.7457

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	N1	H3	120.163		O2	N1	H4	120.163
H3	N1	H4	119.673

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	N1	H3	118.403		O2	N1	H4	118.403
H3	N1	H4	117.482

All results from a given calculation for H2NO (nitroxide)

using model chemistry: MP4/6-31G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for H₂NO (nitroxide)