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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	-150.204343
Energy at 298.15K	-150.206279
HF Energy	-149.940340
Nuclear repulsion energy	34.879021

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3415	3310	0.00
2	A	1468	1423	0.00
3	A	922	893	0.00
4	A	126	122	354.03
5	B	3440	3334	6.44
6	B	1156	1121	155.35

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.776	0.000
O2	0.000	-0.776	0.000
H3	0.993	0.885	-0.000
H4	-0.993	-0.885	-0.000

	O1	O2	H3	H4
O1		1.5511	0.9995	1.9353
O2	1.5511		1.9353	0.9995
H3	0.9995	1.9353		2.6613
H4	1.9353	0.9995	2.6613

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

using model chemistry: QCISD/3-21G

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	3417	3311	0.00
2	A_g	1468	1423	0.00
3	A_g	922	893	0.00
4	A_u	120	116	354.13
5	B_u	3441	3335	6.46
6	B_u	1156	1120	155.37

	O1	O2	H3	H4
O1		1.5511	0.9993	1.9352
O2	1.5511		1.9352	0.9993
H3	0.9993	1.9352		2.6611
H4	1.9352	0.9993	2.6611

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

using model chemistry: QCISD/3-21G

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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