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State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2	¹A
1	2	yes	C2h	¹A_g

	hartrees
Energy at 0K	-149.945820
Energy at 298.15K	-149.947746
HF Energy	-149.945820
Nuclear repulsion energy	36.393365

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3827	3454	0.00	158.36	0.35	0.52
2	A	1644	1484	0.00	9.56	0.75	0.86
3	A	1168	1054	0.00	28.91	0.28	0.44
4	A	89	80	444.42	0.00	0.75	0.86
5	B	3844	3470	86.30	0.00	0.75	0.86
6	B	1278	1153	150.80	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.737	-0.000
O2	0.000	-0.737	-0.000
H3	0.957	0.896	0.000
H4	-0.957	-0.896	0.000

	O1	O2	H3	H4
O1		1.4730	0.9703	1.8925
O2	1.4730		1.8925	0.9703
H3	0.9703	1.8925		2.6223
H4	1.8925	0.9703	2.6223

All results from a given calculation for H₂O₂ (Hydrogen peroxide)

using model chemistry: HF/3-21G*

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3828	3455	0.00
2	A_g	1644	1484	0.00
3	A_g	1167	1053	0.00
4	A_u	85	77	444.38
5	B_u	3845	3470	86.29
6	B_u	1277	1153	150.75

	O1	O2	H3	H4
O1		1.4734	0.9703	1.8926
O2	1.4734		1.8926	0.9703
H3	0.9703	1.8926		2.6222
H4	1.8926	0.9703	2.6222

Number	Element	Mulliken
1	O	-0.418
2	O	-0.418
3	H	0.418
4	H	0.418

	x	y	z
x	1.361	0.513	0.000
y	0.513	2.092	0.000
z	0.000	0.000	0.190

<r²>	18.509
(<r²>)^1/2	4.302

Number	Element	Mulliken
1	O	-0.418
2	O	-0.418
3	H	0.418
4	H	0.418

All results from a given calculation for H2O2 (Hydrogen peroxide)

using model chemistry: HF/3-21G*

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

All results from a given calculation for H₂O₂ (Hydrogen peroxide)