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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	-151.268891
Energy at 298.15K	-151.271177
HF Energy	-150.817144
Nuclear repulsion energy	37.019899

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	3878	3679	13.45	62.86	0.21	0.35
2	A	1468	1393	0.00	8.04	0.68	0.81
3	A	944	896	1.20	7.12	0.21	0.35
4	A	369	350	215.22	5.32	0.75	0.86
5	B	3875	3676	58.36	28.78	0.75	0.86
6	B	1312	1245	112.86	2.08	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.722	-0.052
O2	0.000	-0.722	-0.052
H3	0.823	0.878	0.420
H4	-0.823	-0.878	0.420

	O1	O2	H3	H4
O1		1.4447	0.9615	1.8603
O2	1.4447		1.8603	0.9615
H3	0.9615	1.8603		2.4067
H4	1.8603	0.9615	2.4067

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

using model chemistry: MP2=FULL/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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-151.267604
Energy at 298.15K
HF Energy	-150.815582
Nuclear repulsion energy	36.875427

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3894	3694	0.00
2	A_g	1534	1455	0.00
3	A_g	941	893	0.00
4	A_u	303i	287i	311.37
5	B_u	3898	3697	96.99
6	B_u	1258	1194	143.42

Atom	x (Å)	y (Å)
O1	0.000	0.727
O2	0.000	-0.727
H3	0.952	0.861
H4	-0.952	-0.861

	O1	O2	H3	H4
O1		1.4544	0.9611	1.8516
O2	1.4544		1.8516	0.9611
H3	0.9611	1.8516		2.5668
H4	1.8516	0.9611	2.5668

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

using model chemistry: MP2=FULL/6-311G**

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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