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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	-151.579219
Energy at 298.15K	-151.581463
HF Energy	-151.579219
Nuclear repulsion energy	36.777775

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	3741	3615	3.46	85.19	0.23	0.37
2	A	1501	1450	0.24	10.87	0.69	0.82
3	A	949	917	1.99	15.17	0.26	0.41
4	A	331	319	247.82	6.40	0.75	0.86
5	B	3743	3617	27.64	36.45	0.75	0.86
6	B	1328	1284	108.08	2.61	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.726	-0.051
O2	0.000	-0.726	-0.051
H3	0.834	0.901	0.406
H4	-0.834	-0.901	0.406

	O1	O2	H3	H4
O1		1.4527	0.9669	1.8848
O2	1.4527		1.8848	0.9669
H3	0.9669	1.8848		2.4558
H4	1.8848	0.9669	2.4558

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

using model chemistry: B3LYPultrafine/6-311G*

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	-151.578405
Energy at 298.15K
HF Energy	-151.578405
Nuclear repulsion energy	36.632844

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3773	3646	0.00
2	A_g	1583	1530	0.00
3	A_g	947	915	0.00
4	A_u	236i	228i	355.77
5	B_u	3785	3657	55.25
6	B_u	1262	1220	141.99

Atom	x (Å)	y (Å)
O1	0.000	0.732
O2	0.000	-0.732
H3	0.954	0.882
H4	-0.954	-0.882

	O1	O2	H3	H4
O1		1.4634	0.9656	1.8741
O2	1.4634		1.8741	0.9656
H3	0.9656	1.8741		2.5978
H4	1.8741	0.9656	2.5978

Number	Element	Mulliken
1	O	-0.413
2	O	-0.413
3	H	0.413
4	H	0.413

	x	y	z	Total
	0.000	0.000	1.800	1.800
CHELPG
AIM
ESP

	x	y	z
x	1.402	0.341	0.000
y	0.341	2.070	0.000
z	0.000	0.000	0.905

<r²>	18.552
(<r²>)^1/2	4.307

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

using model chemistry: B3LYPultrafine/6-311G*

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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