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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	-151.520864
Energy at 298.15K	-151.523139
HF Energy	-151.359900
Nuclear repulsion energy	36.821911

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3800	3800	13.83	85.20	0.14	0.25
2	A	1442	1442	0.21	6.22	0.52	0.68
3	A	933	933	0.84	14.01	0.23	0.37
4	A	362	362	181.69	3.78	0.75	0.86
5	B	3800	3800	57.14	29.52	0.75	0.86
6	B	1322	1322	104.23	1.69	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.726	-0.056
O2	0.000	-0.726	-0.056
H3	0.802	0.895	0.451
H4	-0.802	-0.895	0.451

	O1	O2	H3	H4
O1		1.4528	0.9639	1.8787
O2	1.4528		1.8787	0.9639
H3	0.9639	1.8787		2.4034
H4	1.8787	0.9639	2.4034

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

using model chemistry: B2PLYP/Def2TZVPP

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	-151.519413
Energy at 298.15K
HF Energy	-151.358243
Nuclear repulsion energy	36.675815

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3824	3824	0.00
2	A_g	1531	1531	0.00
3	A_g	932	932	0.00
4	A_u	292i	292i	272.07
5	B_u	3832	3832	101.74
6	B_u	1245	1245	133.19

Atom	x (Å)	y (Å)
O1	0.000	0.732
O2	0.000	-0.732
H3	0.952	0.874
H4	-0.952	-0.874

	O1	O2	H3	H4
O1		1.4634	0.9630	1.8669
O2	1.4634		1.8669	0.9630
H3	0.9630	1.8669		2.5853
H4	1.8669	0.9630	2.5853

Number	Element	Mulliken
1	O	-0.227
2	O	-0.227
3	H	0.227
4	H	0.227

	x	y	z	Total
	0.000	0.000	1.761	1.761
CHELPG
AIM
ESP

	x	y	z
x	1.700	0.262	0.000
y	0.262	2.443	0.000
z	0.000	0.000	1.416

<r²>	18.651
(<r²>)^1/2	4.319

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

using model chemistry: B2PLYP/Def2TZVPP

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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