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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	-151.454270
Energy at 298.15K	-151.456507
HF Energy	-151.454270
Nuclear repulsion energy	36.362244

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	3612	3541	3.02	93.48	0.19	0.32
2	A	1433	1405	0.55	11.15	0.61	0.76
3	A	893	876	1.76	9.92	0.27	0.42
4	A	344	338	191.02	7.78	0.75	0.86
5	B	3614	3544	20.07	39.12	0.75	0.86
6	B	1299	1274	101.47	2.94	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.736	-0.055
O2	0.000	-0.736	-0.055
H3	0.829	0.888	0.441
H4	-0.829	-0.888	0.441

	O1	O2	H3	H4
O1		1.4718	0.9784	1.8901
O2	1.4718		1.8901	0.9784
H3	0.9784	1.8901		2.4306
H4	1.8901	0.9784	2.4306

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

using model chemistry: B97D3/6-31G*

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	-151.453138
Energy at 298.15K
HF Energy	-151.453138
Nuclear repulsion energy	36.194381

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3651	3579	0.00
2	A_g	1530	1500	0.00
3	A_g	899	881	0.00
4	A_u	252i	247i	287.61
5	B_u	3664	3592	47.53
6	B_u	1237	1213	134.75

Atom	x (Å)	y (Å)
O1	0.000	0.742
O2	0.000	-0.742
H3	0.969	0.866
H4	-0.969	-0.866

	O1	O2	H3	H4
O1		1.4841	0.9770	1.8777
O2	1.4841		1.8777	0.9770
H3	0.9770	1.8777		2.5996
H4	1.8777	0.9770	2.5996

Number	Element	Mulliken
1	O	-0.410
2	O	-0.410
3	H	0.410
4	H	0.410

	x	y	z	Total
	0.000	0.000	1.760	1.760
CHELPG
AIM
ESP

	x	y	z
x	1.433	0.328	0.000
y	0.328	2.062	0.000
z	0.000	0.000	0.946

<r²>	18.658
(<r²>)^1/2	4.319

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

using model chemistry: B97D3/6-31G*

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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