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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	-130.799592
Energy at 298.15K
HF Energy	-130.405928
Nuclear repulsion energy	35.416821

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3517	3322	11.50
2	A₁	1698	1604	13.58
3	A₁	1538	1453	26.46
4	B₁	96i	91i	167.52
5	B₂	3668	3465	10.85
6	B₂	1289	1218	1.14

Atom	y (Å)	z (Å)
N1	0.000	-0.533
O2	0.000	0.727
H3	0.874	-1.044
H4	-0.874	-1.044

	N1	O2	H3	H4
N1		1.2605	1.0124	1.0124
O2	1.2605		1.9755	1.9755
H3	1.0124	1.9755		1.7476
H4	1.0124	1.9755	1.7476

All results from a given calculation for H₂NO (nitroxide)

using model chemistry: MP2/6-31G(2df,p)

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	-130.799593
Energy at 298.15K	-130.801627
HF Energy	-130.405988
Nuclear repulsion energy	35.416353

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3514	3319	11.29
2	A'	1698	1604	13.95
3	A'	1538	1453	25.59
4	A'	138	130	167.83
5	A"	3665	3462	10.48
6	A"	1291	1219	1.12

Atom	x (Å)	y (Å)	z (Å)
N1	-0.006	0.533	0.000
O2	-0.006	-0.727	0.000
H3	0.047	1.043	0.873
H4	0.047	1.043	-0.873

	N1	O2	H3	H4
N1		1.2605	1.0126	1.0126
O2	1.2605		1.9746	1.9746
H3	1.0126	1.9746		1.7467
H4	1.0126	1.9746	1.7467

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	N1	H3	120.331		O2	N1	H4	120.331
H3	N1	H4	119.338

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	N1	H3	120.222		O2	N1	H4	120.222
H3	N1	H4	119.198

All results from a given calculation for H2NO (nitroxide)

using model chemistry: MP2/6-31G(2df,p)

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for H₂NO (nitroxide)