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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	-150.967505
Energy at 298.15K	-150.969399
HF Energy	-150.705830
Nuclear repulsion energy	35.193774

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3669	3669	0.00
2	A	1500	1500	0.00
3	A	848	848	0.00
4	A	112	112	447.66
5	B	3682	3682	50.88
6	B	1167	1167	175.12

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.770	-0.000
O2	0.000	-0.770	-0.000
H3	0.970	0.910	0.000
H4	-0.970	-0.910	0.000

	O1	O2	H3	H4
O1		1.5403	0.9797	1.9400
O2	1.5403		1.9400	0.9797
H3	0.9797	1.9400		2.6598
H4	1.9400	0.9797	2.6598

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

using model chemistry: MP3=FULL/6-31G

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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	O1	O2	H3	H4
O1		1.5400	0.9797	1.9399
O2	1.5400		1.9399	0.9797
H3	0.9797	1.9399		2.6597
H4	1.9399	0.9797	2.6597

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

using model chemistry: MP3=FULL/6-31G

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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