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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	-149.971230
Energy at 298.15K	-149.973006
HF Energy	-149.971230
Nuclear repulsion energy	35.365979

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3351	3296	0.00
2	A	1458	1434	0.00
3	A	1007	991	0.00
4	A	30	30	351.09
5	B	3380	3325	15.03
6	B	1132	1113	159.32

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.758	-0.002
O2	0.000	-0.758	-0.002
H3	1.004	0.864	0.015
H4	-1.004	-0.864	0.015

	O1	O2	H3	H4
O1		1.5159	1.0096	1.9075
O2	1.5159		1.9075	1.0096
H3	1.0096	1.9075		2.6489
H4	1.9075	1.0096	2.6489

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

using model chemistry: LSDA/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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	O1	O2	H3	H4
O1		1.5160	1.0095	1.9074
O2	1.5160		1.9074	1.0095
H3	1.0095	1.9074		2.6489
H4	1.9074	1.0095	2.6489

Number	Element	Mulliken
1	O	-0.374
2	O	-0.374
3	H	0.374
4	H	0.374

	x	y	z	Total
	0.000	0.000	0.066	0.066
CHELPG
AIM
ESP

	x	y	z
x	1.618	0.431	0.000
y	0.431	1.795	0.000
z	0.000	0.000	0.190

<r²>	19.118
(<r²>)^1/2	4.372

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

using model chemistry: LSDA/3-21G

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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