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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	-148.845665
Energy at 298.15K	-148.847679
HF Energy	-148.760433
Nuclear repulsion energy	36.313444

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	3808	3320	0.00	71.89	0.32	0.49
2	A	1727	1506	0.00	13.85	0.70	0.82
3	A	1276	1113	0.00	6.84	0.27	0.43
4	A	159	139	145.08	0.00	0.74	0.85
5	B	3836	3344	66.13	0.00	0.75	0.86
6	B	1375	1199	49.28	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.725	-0.000
O2	0.000	-0.725	-0.000
H3	1.017	0.852	0.001
H4	-1.017	-0.852	0.001

	O1	O2	H3	H4
O1		1.4509	1.0250	1.8768
O2	1.4509		1.8768	1.0250
H3	1.0250	1.8768		2.6535
H4	1.8768	1.0250	2.6535

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

using model chemistry: MP2/STO-3G

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	3807	3319	0.00
2	A_g	1727	1506	0.00
3	A_g	1276	1113	0.00
4	A_u	165	144	145.06
5	B_u	3834	3343	66.14
6	B_u	1376	1199	49.24

	O1	O2	H3	H4
O1		1.4507	1.0252	1.8770
O2	1.4507		1.8770	1.0252
H3	1.0252	1.8770		2.6540
H4	1.8770	1.0252	2.6540

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

using model chemistry: MP2/STO-3G

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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