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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	-151.262530
Energy at 298.15K	-151.264811
HF Energy	-150.834260
Nuclear repulsion energy	36.844205

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3840	3665	9.80
2	A	1467	1400	0.00
3	A	948	905	1.02
4	A	363	347	222.14
5	B	3839	3664	48.30
6	B	1307	1247	97.43

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.726	-0.052
O2	0.000	-0.726	-0.052
H3	0.826	0.890	0.417
H4	-0.826	-0.890	0.417

	O1	O2	H3	H4
O1		1.4518	0.9642	1.8745
O2	1.4518		1.8745	0.9642
H3	0.9642	1.8745		2.4287
H4	1.8745	0.9642	2.4287

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

using model chemistry: CCSD/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	-151.261284
Energy at 298.15K
HF Energy	-150.832848
Nuclear repulsion energy	36.703843

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3859	3683	0.00
2	A_g	1537	1467	0.00
3	A_g	943	900	0.00
4	A_u	298i	285i	312.36
5	B_u	3866	3689	82.07
6	B_u	1250	1193	126.60

Atom	x (Å)	y (Å)
O1	0.000	0.731
O2	0.000	-0.731
H3	0.953	0.874
H4	-0.953	-0.874

	O1	O2	H3	H4
O1		1.4614	0.9635	1.8659
O2	1.4614		1.8659	0.9635
H3	0.9635	1.8659		2.5854
H4	1.8659	0.9635	2.5854

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

using model chemistry: CCSD/TZVP

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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