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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	-150.195497
Energy at 298.15K	-150.197484
HF Energy	-149.940879
Nuclear repulsion energy	35.021353

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	3452	3296	0.00	132.59	0.38	0.55
2	A	1470	1403	0.00	14.26	0.69	0.82
3	A	953	909	0.00	3.73	0.20	0.34
4	A	152	145	360.72	0.00	0.74	0.85
5	B	3474	3317	9.82	0.00	0.75	0.86
6	B	1163	1110	171.98	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		1.5442	0.9983	1.9208
O2	1.5442		1.9208	0.9983
H3	0.9983	1.9208		2.6435
H4	1.9208	0.9983	2.6435

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

using model chemistry: MP2=FULL/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	3453	3297	0.00
2	A_g	1469	1403	0.00
3	A_g	953	909	0.00
4	A_u	148	141	360.80
5	B_u	3476	3319	9.85
6	B_u	1163	1110	171.99

	O1	O2	H3	H4
O1		1.5441	0.9982	1.9207
O2	1.5441		1.9207	0.9982
H3	0.9982	1.9207		2.6433
H4	1.9207	0.9982	2.6433

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

using model chemistry: MP2=FULL/3-21G

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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