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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	-151.421320
Energy at 298.15K	-151.423563
HF Energy	-151.294695
Nuclear repulsion energy	36.729832

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	3763	3604	11.25	81.59	0.19	0.32
2	A	1443	1382	0.19	7.03	0.66	0.80
3	A	929	889	1.33	11.78	0.24	0.39
4	A	334	320	187.84	6.75	0.75	0.86
5	B	3761	3602	51.58	34.43	0.75	0.86
6	B	1301	1246	101.84	2.08	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.727	-0.055
O2	0.000	-0.727	-0.055
H3	0.822	0.886	0.436
H4	-0.822	-0.886	0.436

	O1	O2	H3	H4
O1		1.4550	0.9707	1.8767
O2	1.4550		1.8767	0.9707
H3	0.9707	1.8767		2.4184
H4	1.8767	0.9707	2.4184

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

using model chemistry: B2PLYP/cc-pVDZ

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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	hartrees
Energy at 0K	-151.420306
Energy at 298.15K
HF Energy	-151.293457
Nuclear repulsion energy	36.590205

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3790	3630	0.00
2	A_g	1527	1462	0.00
3	A_g	931	892	0.00
4	A_u	247i	237i	283.13
5	B_u	3797	3637	93.71
6	B_u	1230	1178	127.93

Atom	x (Å)	y (Å)
O1	0.000	0.733
O2	0.000	-0.733
H3	0.960	0.865
H4	-0.960	-0.865

	O1	O2	H3	H4
O1		1.4655	0.9695	1.8639
O2	1.4655		1.8639	0.9695
H3	0.9695	1.8639		2.5847
H4	1.8639	0.9695	2.5847

Number	Element	Mulliken
1	O	-0.183
2	O	-0.183
3	H	0.183
4	H	0.183

	x	y	z	Total
	0.000	0.000	1.724	1.724
CHELPG
AIM
ESP

	x	y	z
x	1.335	0.331	0.000
y	0.331	2.044	0.000
z	0.000	0.000	0.889

<r²>	18.413
(<r²>)^1/2	4.291

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

using model chemistry: B2PLYP/cc-pVDZ

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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