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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	-150.969352
Energy at 298.15K	-150.971302
HF Energy	-150.702569
Nuclear repulsion energy	34.721092

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	3578	3424	0.00	127.75	0.40	0.57
2	A	1440	1378	0.00	12.75	0.69	0.82
3	A	797	762	0.00	2.24	0.22	0.37
4	A	159	152	436.37	0.00	0.73	0.84
5	B	3593	3437	36.46	0.00	0.75	0.86
6	B	1131	1083	190.71	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.784	0.000
O2	0.000	-0.784	0.000
H3	0.980	0.897	-0.000
H4	-0.980	-0.897	-0.000

	O1	O2	H3	H4
O1		1.5686	0.9869	1.9459
O2	1.5686		1.9459	0.9869
H3	0.9869	1.9459		2.6572
H4	1.9459	0.9869	2.6572

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

using model chemistry: MP2/6-31G

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	3577	3422	0.00
2	A_g	1441	1379	0.00
3	A_g	797	763	0.00
4	A_u	163	156	436.31
5	B_u	3591	3436	36.44
6	B_u	1132	1083	190.69

	O1	O2	H3	H4
O1		1.5685	0.9870	1.9459
O2	1.5685		1.9459	0.9870
H3	0.9870	1.9459		2.6573
H4	1.9459	0.9870	2.6573

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

using model chemistry: MP2/6-31G

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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