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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	-150.191869
Energy at 298.15K	-150.193857
HF Energy	-149.940862
Nuclear repulsion energy	35.019046

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	3451	3294	0.00	132.60	0.38	0.55
2	A	1470	1403	0.00	14.27	0.69	0.82
3	A	952	909	0.00	3.72	0.20	0.34
4	A	152	145	360.58	0.00	0.74	0.85
5	B	3474	3316	9.76	0.00	0.75	0.86
6	B	1163	1110	172.02	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.772	0.000
O2	0.000	-0.772	0.000
H3	0.993	0.872	-0.000
H4	-0.993	-0.872	-0.000

	O1	O2	H3	H4
O1		1.5443	0.9984	1.9209
O2	1.5443		1.9209	0.9984
H3	0.9984	1.9209		2.6435
H4	1.9209	0.9984	2.6435

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

using model chemistry: MP2/3-21G

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	3452	3295	0.00
2	A_g	1469	1402	0.00
3	A_g	952	909	0.00
4	A_u	148	141	360.67
5	B_u	3475	3317	9.78
6	B_u	1163	1110	172.03

	O1	O2	H3	H4
O1		1.5443	0.9983	1.9208
O2	1.5443		1.9208	0.9983
H3	0.9983	1.9208		2.6434
H4	1.9208	0.9983	2.6434

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

using model chemistry: MP2/3-21G

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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