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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	-151.423501
Energy at 298.15K	-151.425729
HF Energy	-151.423501
Nuclear repulsion energy	36.410596

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	3611	3573	1.51	85.04	0.22	0.37
2	A	1449	1434	0.33	12.77	0.66	0.79
3	A	897	887	2.14	11.63	0.25	0.41
4	A	331	328	230.55	7.08	0.75	0.86
5	B	3614	3576	16.62	38.13	0.75	0.86
6	B	1284	1271	102.14	2.95	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.734	-0.052
O2	0.000	-0.734	-0.052
H3	0.842	0.898	0.416
H4	-0.842	-0.898	0.416

	O1	O2	H3	H4
O1		1.4686	0.9768	1.8954
O2	1.4686		1.8954	0.9768
H3	0.9768	1.8954		2.4618
H4	1.8954	0.9768	2.4618

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

using model chemistry: PBEPBE/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	-151.422628
Energy at 298.15K
HF Energy	-151.422628
Nuclear repulsion energy	36.263237

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3650	3612	0.00
2	A_g	1539	1523	0.00
3	A_g	900	891	0.00
4	A_u	238i	235i	336.21
5	B_u	3664	3626	38.93
6	B_u	1226	1213	138.49

Atom	x (Å)	y (Å)
O1	0.000	0.740
O2	0.000	-0.740
H3	0.966	0.877
H4	-0.966	-0.877

	O1	O2	H3	H4
O1		1.4799	0.9753	1.8837
O2	1.4799		1.8837	0.9753
H3	0.9753	1.8837		2.6094
H4	1.8837	0.9753	2.6094

Number	Element	Mulliken
1	O	-0.405
2	O	-0.405
3	H	0.405
4	H	0.405

	x	y	z	Total
	0.000	0.000	1.792	1.792
CHELPG
AIM
ESP

	x	y	z
x	1.458	0.330	0.000
y	0.330	2.063	0.000
z	0.000	0.000	0.946

<r²>	18.799
(<r²>)^1/2	4.336

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

using model chemistry: PBEPBE/6-311G*

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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