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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	-150.849106
Energy at 298.15K	-150.851378
HF Energy	-150.849106
Nuclear repulsion energy	37.023006

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3628	3569	4.55
2	A	1457	1433	0.30
3	A	963	948	2.61
4	A	357	351	248.14
5	B	3630	3571	30.15
6	B	1291	1270	110.27

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.716	-0.053
O2	0.000	-0.716	-0.053
H3	0.834	0.898	0.422
H4	-0.834	-0.898	0.422

	O1	O2	H3	H4
O1		1.4330	0.9770	1.8787
O2	1.4330		1.8787	0.9770
H3	0.9770	1.8787		2.4518
H4	1.8787	0.9770	2.4518

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

using model chemistry: LSDA/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	-150.848072
Energy at 298.15K
HF Energy	-150.848072
Nuclear repulsion energy	36.850676

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3672	3612	0.00
2	A_g	1543	1518	0.00
3	A_g	966	950	0.00
4	A_u	255i	251i	370.56
5	B_u	3684	3624	69.00
6	B_u	1227	1207	152.92

Atom	x (Å)	y (Å)
O1	0.000	0.723
O2	0.000	-0.723
H3	0.963	0.876
H4	-0.963	-0.876

	O1	O2	H3	H4
O1		1.4455	0.9753	1.8662
O2	1.4455		1.8662	0.9753
H3	0.9753	1.8662		2.6035
H4	1.8662	0.9753	2.6035

Number	Element	Mulliken
1	O	-0.423
2	O	-0.423
3	H	0.423
4	H	0.423

	x	y	z	Total
	0.000	0.000	1.907	1.907
CHELPG
AIM
ESP

	x	y	z
x	1.416	0.328	0.000
y	0.328	1.943	0.000
z	0.000	0.000	0.938

<r²>	18.393
(<r²>)^1/2	4.289

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

using model chemistry: LSDA/6-311G*

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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