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

	hartrees
Energy at 0K	-151.518926
Energy at 298.15K	-151.521204
HF Energy	-151.518926
Nuclear repulsion energy	37.064021

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3770	3629	4.38
2	A	1514	1457	0.24
3	A	978	941	2.13
4	A	355	341	245.22
5	B	3773	3632	28.40
6	B	1350	1300	105.54

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.719	-0.052
O2	0.000	-0.719	-0.052
H3	0.823	0.899	0.418
H4	-0.823	-0.899	0.418

	O1	O2	H3	H4
O1		1.4375	0.9651	1.8754
O2	1.4375		1.8754	0.9651
H3	0.9651	1.8754		2.4381
H4	1.8754	0.9651	2.4381

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

using model chemistry: B3PW91/6-311G*

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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	hartrees
Energy at 0K	-151.517925
Energy at 298.15K
HF Energy	-151.517925
Nuclear repulsion energy	36.910206

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3805	3663	0.00
2	A_g	1600	1540	0.00
3	A_g	977	940	0.00
4	A_u	254i	244i	363.59
5	B_u	3818	3675	60.58
6	B_u	1277	1229	142.74

Atom	x (Å)	y (Å)
O1	0.000	0.724
O2	0.000	-0.724
H3	0.951	0.878
H4	-0.951	-0.878

	O1	O2	H3	H4
O1		1.4487	0.9637	1.8638
O2	1.4487		1.8638	0.9637
H3	0.9637	1.8638		2.5897
H4	1.8638	0.9637	2.5897

Number	Element	Mulliken
1	O	-0.419
2	O	-0.419
3	H	0.419
4	H	0.419

	x	y	z	Total
	0.000	0.000	1.873	1.873
CHELPG
AIM
ESP

	x	y	z
x	1.367	0.326	0.000
y	0.326	2.008	0.000
z	0.000	0.000	0.914

<r²>	18.333
(<r²>)^1/2	4.282

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

using model chemistry: B3PW91/6-311G*

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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