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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	-150.195578
Energy at 298.15K	-150.197506
HF Energy	-149.942536
Nuclear repulsion energy	35.242193

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3506	3506	0.00
2	A	1506	1506	0.00
3	A	983	983	0.00
4	A	111	111	367.59
5	B	3529	3529	12.21
6	B	1185	1185	164.06

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.766	0.000
O2	0.000	-0.766	0.000
H3	0.987	0.884	-0.000
H4	-0.987	-0.884	-0.000

	O1	O2	H3	H4
O1		1.5312	0.9937	1.9225
O2	1.5312		1.9225	0.9937
H3	0.9937	1.9225		2.6500
H4	1.9225	0.9937	2.6500

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

using model chemistry: MP3=FULL/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	3510	3510	0.00
2	A_g	1506	1506	0.00
3	A_g	983	983	0.00
4	A_u	95	95	367.80
5	B_u	3532	3532	12.29
6	B_u	1183	1183	164.09

	O1	O2	H3	H4
O1		1.5312	0.9934	1.9224
O2	1.5312		1.9224	0.9934
H3	0.9934	1.9224		2.6497
H4	1.9224	0.9934	2.6497

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

using model chemistry: MP3=FULL/3-21G

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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