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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	-151.332499
Energy at 298.15K	-151.334846
HF Energy	-150.834700
Nuclear repulsion energy	37.320825

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3879	3659	18.04
2	A	1488	1403	0.17
3	A	1002	945	0.56
4	A	414	390	171.66
5	B	3879	3658	60.37
6	B	1387	1308	106.31

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.713	-0.060
O2	0.000	-0.713	-0.060
H3	0.775	0.899	0.476
H4	-0.775	-0.899	0.476

	O1	O2	H3	H4
O1		1.4264	0.9599	1.8673
O2	1.4264		1.8673	0.9599
H3	0.9599	1.8673		2.3736
H4	1.8673	0.9599	2.3736

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

using model chemistry: CCD/6-311+G(3df,2p)

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	-151.330438
Energy at 298.15K
HF Energy	-150.832503
Nuclear repulsion energy	37.177102

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3908	3686	0.00
2	A_g	1591	1500	0.00
3	A_g	1000	943	0.00
4	A_u	323i	305i	268.11
5	B_u	3918	3695	113.04
6	B_u	1289	1215	137.61

Atom	x (Å)	y (Å)
O1	0.000	0.718
O2	0.000	-0.718
H3	0.945	0.877
H4	-0.945	-0.877

	O1	O2	H3	H4
O1		1.4366	0.9587	1.8545
O2	1.4366		1.8545	0.9587
H3	0.9587	1.8545		2.5793
H4	1.8545	0.9587	2.5793

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

using model chemistry: CCD/6-311+G(3df,2p)

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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