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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	-150.183335
Energy at 298.15K	-150.185276
HF Energy	-149.943268
Nuclear repulsion energy	35.377588

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3551	3304	0.00
2	A	1523	1417	0.00
3	A	1008	938	0.00
4	A	116	108	376.59
5	B	3569	3321	15.46
6	B	1198	1115	164.03

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.762	-0.000
O2	0.000	-0.762	-0.000
H3	0.983	0.886	0.000
H4	-0.983	-0.886	0.000

	O1	O2	H3	H4
O1		1.5242	0.9908	1.9191
O2	1.5242		1.9191	0.9908
H3	0.9908	1.9191		2.6469
H4	1.9191	0.9908	2.6469

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

using model chemistry: CID/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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All results from a given calculation for H2O2 (Hydrogen peroxide)

using model chemistry: CID/3-21G*

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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