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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	-151.532862
Energy at 298.15K	-151.535089
HF Energy	-151.532862
Nuclear repulsion energy	36.347794

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	3680	3627	6.58	93.12	0.18	0.30
2	A	1406	1386	0.01	10.05	0.63	0.77
3	A	876	863	1.22	14.49	0.26	0.41
4	A	336	331	214.16	3.94	0.75	0.86
5	B	3679	3626	38.63	34.32	0.75	0.86
6	B	1252	1234	94.40	2.28	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.738	-0.052
O2	0.000	-0.738	-0.052
H3	0.836	0.895	0.417
H4	-0.836	-0.895	0.417

	O1	O2	H3	H4
O1		1.4757	0.9719	1.8940
O2	1.4757		1.8940	0.9719
H3	0.9719	1.8940		2.4503
H4	1.8940	0.9719	2.4503

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

using model chemistry: B97D3/TZVP

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	-151.531873
Energy at 298.15K
HF Energy	-151.531873
Nuclear repulsion energy	36.213528

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3712	3658	0.00
2	A_g	1484	1463	0.00
3	A_g	877	864	0.00
4	A_u	250i	247i	301.42
5	B_u	3718	3664	70.68
6	B_u	1200	1182	125.98

Atom	x (Å)	y (Å)
O1	0.000	0.743
O2	0.000	-0.743
H3	0.961	0.877
H4	-0.961	-0.877

	O1	O2	H3	H4
O1		1.4858	0.9707	1.8838
O2	1.4858		1.8838	0.9707
H3	0.9707	1.8838		2.6027
H4	1.8838	0.9707	2.6027

Number	Element	Mulliken
1	O	-0.283
2	O	-0.283
3	H	0.283
4	H	0.283

	x	y	z	Total
	0.000	0.000	1.710	1.710
CHELPG
AIM
ESP

	x	y	z
x	1.635	0.272	0.000
y	0.272	2.327	0.000
z	0.000	0.000	1.257

<r²>	18.953
(<r²>)^1/2	4.354

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

using model chemistry: B97D3/TZVP

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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