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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	-151.410384
Energy at 298.15K	-151.412629
HF Energy	-151.285899
Nuclear repulsion energy	36.659402

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	3808	7.39	91.28	0.19	0.32
2	A	1450	1450	0.31	8.73	0.64	0.78
3	A	937	937	1.44	11.26	0.25	0.40
4	A	337	337	206.85	6.80	0.75	0.86
5	B	3809	3809	39.42	34.94	0.75	0.86
6	B	1311	1311	117.34	2.30	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.730	-0.053
O2	0.000	-0.730	-0.053
H3	0.826	0.887	0.428
H4	-0.826	-0.887	0.428

	O1	O2	H3	H4
O1		1.4604	0.9683	1.8785
O2	1.4604		1.8785	0.9683
H3	0.9683	1.8785		2.4236
H4	1.8785	0.9683	2.4236

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

using model chemistry: B2PLYP/6-31G**

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	-151.409379
Energy at 298.15K
HF Energy	-151.284616
Nuclear repulsion energy	36.519398

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3832	3832	0.00
2	A_g	1540	1540	0.00
3	A_g	939	939	0.00
4	A_u	252i	252i	303.37
5	B_u	3841	3841	73.49
6	B_u	1244	1244	145.91

Atom	x (Å)	y (Å)
O1	0.000	0.735
O2	0.000	-0.735
H3	0.958	0.868
H4	-0.958	-0.868

	O1	O2	H3	H4
O1		1.4706	0.9675	1.8678
O2	1.4706		1.8678	0.9675
H3	0.9675	1.8678		2.5859
H4	1.8678	0.9675	2.5859

Number	Element	Mulliken
1	O	-0.345
2	O	-0.345
3	H	0.345
4	H	0.345

	x	y	z	Total
	0.000	0.000	1.754	1.754
CHELPG
AIM
ESP

	x	y	z
x	1.404	0.334	0.000
y	0.334	2.066	0.000
z	0.000	0.000	0.931

<r²>	18.516
(<r²>)^1/2	4.303

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

using model chemistry: B2PLYP/6-31G**

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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