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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	-151.135983
Energy at 298.15K	-151.138266
HF Energy	-150.761760
Nuclear repulsion energy	36.755089

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3787	3555	9.76
2	A	1500	1408	0.44
3	A	978	918	1.55
4	A	362	340	220.93
5	B	3790	3557	49.44
6	B	1365	1281	130.47

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.726	-0.055
O2	0.000	-0.726	-0.055
H3	0.822	0.892	0.437
H4	-0.822	-0.892	0.437

	O1	O2	H3	H4
O1		1.4523	0.9717	1.8799
O2	1.4523		1.8799	0.9717
H3	0.9717	1.8799		2.4254
H4	1.8799	0.9717	2.4254

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

using model chemistry: MP3/6-31G*

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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	hartrees
Energy at 0K	-151.134764
Energy at 298.15K
HF Energy	-150.760192
Nuclear repulsion energy	36.610354

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3813	3578	0.00
2	A_g	1586	1489	0.00
3	A_g	977	917	0.00
4	A_u	272i	255i	328.19
5	B_u	3824	3589	89.24
6	B_u	1283	1205	162.42

Atom	x (Å)	y (Å)
O1	0.000	0.731
O2	0.000	-0.731
H3	0.961	0.872
H4	-0.961	-0.872

	O1	O2	H3	H4
O1		1.4627	0.9708	1.8687
O2	1.4627		1.8687	0.9708
H3	0.9708	1.8687		2.5941
H4	1.8687	0.9708	2.5941

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

using model chemistry: MP3/6-31G*

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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