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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	-150.829757
Energy at 298.15K	-150.832067
HF Energy	-150.829757
Nuclear repulsion energy	36.961377

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3672	3617	12.69
2	A	1404	1383	0.10
3	A	970	955	1.28
4	A	397	391	225.02
5	B	3671	3616	64.96
6	B	1263	1244	101.60

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.717	-0.055
O2	0.000	-0.717	-0.055
H3	0.827	0.897	0.441
H4	-0.827	-0.897	0.441

	O1	O2	H3	H4
O1		1.4347	0.9804	1.8803
O2	1.4347		1.8803	0.9804
H3	0.9804	1.8803		2.4397
H4	1.8803	0.9804	2.4397

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

using model chemistry: LSDA/6-31+G**

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	-150.828157
Energy at 298.15K
HF Energy	-150.828157
Nuclear repulsion energy	36.804911

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3709	3653	0.00
2	A_g	1482	1460	0.00
3	A_g	971	956	0.00
4	A_u	310i	305i	321.53
5	B_u	3715	3660	118.46
6	B_u	1197	1179	143.28

Atom	x (Å)	y (Å)
O1	0.000	0.723
O2	0.000	-0.723
H3	0.967	0.875
H4	-0.967	-0.875

	O1	O2	H3	H4
O1		1.4460	0.9789	1.8681
O2	1.4460		1.8681	0.9789
H3	0.9789	1.8681		2.6086
H4	1.8681	0.9789	2.6086

Number	Element	Mulliken
1	O	-0.376
2	O	-0.376
3	H	0.376
4	H	0.376

	x	y	z	Total
	0.000	0.000	1.860	1.860
CHELPG
AIM
ESP

	x	y	z
x	1.727	0.213	0.000
y	0.213	2.329	0.000
z	0.000	0.000	1.603

<r²>	18.698
(<r²>)^1/2	4.324

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

using model chemistry: LSDA/6-31+G**

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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