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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	-151.543191
Energy at 298.15K	-151.545446
HF Energy	-151.543191
Nuclear repulsion energy	36.704829

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	3762	3614	5.87	95.91	0.18	0.31
2	A	1447	1391	0.40	9.62	0.63	0.77
3	A	955	918	1.51	11.95	0.26	0.42
4	A	343	329	197.82	7.29	0.75	0.86
5	B	3763	3615	32.88	36.92	0.75	0.86
6	B	1311	1260	109.89	2.59	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.728	-0.054
O2	0.000	-0.728	-0.054
H3	0.822	0.893	0.435
H4	-0.822	-0.893	0.435

	O1	O2	H3	H4
O1		1.4557	0.9707	1.8820
O2	1.4557		1.8820	0.9707
H3	0.9707	1.8820		2.4270
H4	1.8820	0.9707	2.4270

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

using model chemistry: B3LYPultrafine/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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-151.542111
Energy at 298.15K
HF Energy	-151.542111
Nuclear repulsion energy	36.570766

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3793	3644	0.00
2	A_g	1541	1480	0.00
3	A_g	961	923	0.00
4	A_u	257i	247i	296.14
5	B_u	3802	3653	67.88
6	B_u	1244	1195	140.05

Atom	x (Å)	y (Å)
O1	0.000	0.733
O2	0.000	-0.733
H3	0.959	0.872
H4	-0.959	-0.872

	O1	O2	H3	H4
O1		1.4658	0.9694	1.8697
O2	1.4658		1.8697	0.9694
H3	0.9694	1.8697		2.5928
H4	1.8697	0.9694	2.5928

Number	Element	Mulliken
1	O	-0.339
2	O	-0.339
3	H	0.339
4	H	0.339

	x	y	z	Total
	0.000	0.000	1.761	1.761
CHELPG
AIM
ESP

	x	y	z
x	1.418	0.346	0.000
y	0.346	2.069	0.000
z	0.000	0.000	0.944

<r²>	18.449
(<r²>)^1/2	4.295

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

using model chemistry: B3LYPultrafine/6-31G**

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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