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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	-32.391876
Energy at 298.15K	-32.393709
HF Energy	-32.391876
Nuclear repulsion energy	23.348065

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4065	3664	0.40
2	A	1660	1497	0.01
3	A	1082	976	0.04
4	A	44	40	544.79
5	B	4075	3674	141.57
6	B	1280	1154	125.37

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.723	-0.010
O2	0.000	-0.723	-0.010
H3	0.935	0.925	0.060
H4	-0.935	-0.925	0.060

	O1	O2	H3	H4
O1		1.4454	0.9596	1.8960
O2	1.4454		1.8960	0.9596
H3	0.9596	1.8960		2.6310
H4	1.8960	0.9596	2.6310

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

using model chemistry: HF/CEP-31G

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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Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	4065	3664	0.00
2	A_g	1662	1498	0.00
3	A_g	1083	976	0.00
4	A_u	22i	20i	549.66
5	B_u	4076	3674	143.16
6	B_u	1278	1152	126.30

	O1	O2	H3	H4
O1		1.4455	0.9596	1.8955
O2	1.4455		1.8955	0.9596
H3	0.9596	1.8955		2.6340
H4	1.8955	0.9596	2.6340

Number	Element	Mulliken
1	O	-0.397
2	O	-0.397
3	H	0.397
4	H	0.397

	x	y	z	Total
	0.000	0.000	0.346	0.346
CHELPG
AIM
ESP

	x	y	z
x	1.487	0.438	0.000
y	0.438	2.495	0.000
z	0.000	0.000	0.278

<r²>	16.549
(<r²>)^1/2	4.068

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

using model chemistry: HF/CEP-31G

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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