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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	-151.184131
Energy at 298.15K	-151.186432
HF Energy	-150.805263
Nuclear repulsion energy	37.484021

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3932	3639	7.16
2	A	1575	1457	0.20
3	A	1036	959	1.95
4	A	362	335	257.43
5	B	3932	3638	39.40
6	B	1411	1306	113.47

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.710	-0.052
O2	0.000	-0.710	-0.052
H3	0.812	0.899	0.415
H4	-0.812	-0.899	0.415

	O1	O2	H3	H4
O1		1.4199	0.9550	1.8616
O2	1.4199		1.8616	0.9550
H3	0.9550	1.8616		2.4227
H4	1.8616	0.9550	2.4227

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

using model chemistry: CISD/6-311G*

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	-151.183090
Energy at 298.15K
HF Energy	-150.803908
Nuclear repulsion energy	37.338373

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3960	3664	0.00
2	A_g	1662	1538	0.00
3	A_g	1030	953	0.00
4	A_u	261i	242i	378.75
5	B_u	3967	3671	74.50
6	B_u	1325	1226	148.94

Atom	x (Å)	y (Å)
O1	0.000	0.715
O2	0.000	-0.715
H3	0.940	0.880
H4	-0.940	-0.880

	O1	O2	H3	H4
O1		1.4299	0.9541	1.8511
O2	1.4299		1.8511	0.9541
H3	0.9541	1.8511		2.5747
H4	1.8511	0.9541	2.5747

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

using model chemistry: CISD/6-311G*

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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