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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	-151.006550
Energy at 298.15K	-151.008305
HF Energy	-150.747622
Nuclear repulsion energy	34.767170

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	3591	3458	0.00	126.35	0.40	0.57
2	A	1435	1382	0.00	12.88	0.69	0.82
3	A	810	780	0.00	2.56	0.22	0.36
4	A	47	45	457.48	0.00	0.73	0.84
5	B	3605	3472	34.55	0.00	0.75	0.86
6	B	1125	1084	187.45	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.780	0.000
O2	0.000	-0.780	0.000
H3	0.984	0.910	-0.000
H4	-0.984	-0.910	-0.000

	O1	O2	H3	H4
O1		1.5602	0.9922	1.9554
O2	1.5602		1.9554	0.9922
H3	0.9922	1.9554		2.6799
H4	1.9554	0.9922	2.6799

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

using model chemistry: MP2/LANL2DZ

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	3590	3457	0.00
2	A_g	1435	1382	0.00
3	A_g	810	780	0.00
4	A_u	54	52	457.43
5	B_u	3604	3471	34.53
6	B_u	1125	1084	187.45

	O1	O2	H3	H4
O1		1.5602	0.9923	1.9554
O2	1.5602		1.9554	0.9923
H3	0.9923	1.9554		2.6799
H4	1.9554	0.9923	2.6799

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

using model chemistry: MP2/LANL2DZ

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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