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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	-151.461407
Energy at 298.15K	-151.463757
HF Energy	-151.461407
Nuclear repulsion energy	37.329100

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	3831	3831	16.43	89.85	0.12	0.21
2	A	1468	1468	0.35	6.46	0.36	0.52
3	A	1001	1001	0.68	14.03	0.23	0.37
4	A	420	420	165.31	0.84	0.73	0.85
5	B	3831	3831	55.96	29.36	0.75	0.86
6	B	1368	1368	97.83	1.35	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.712	-0.060
O2	0.000	-0.712	-0.060
H3	0.773	0.902	0.481
H4	-0.773	-0.902	0.481

	O1	O2	H3	H4
O1		1.4240	0.9627	1.8696
O2	1.4240		1.8696	0.9627
H3	0.9627	1.8696		2.3756
H4	1.8696	0.9627	2.3756

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

using model chemistry: HSEh1PBE/6-311+G(3df,2p)

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	-151.459264
Energy at 298.15K
HF Energy	-151.459264
Nuclear repulsion energy	37.176115

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3870	3870	0.00
2	A_g	1571	1571	0.00
3	A_g	1002	1002	0.00
4	A_u	322i	322i	261.85
5	B_u	3879	3879	114.66
6	B_u	1273	1273	132.17

Atom	x (Å)	y (Å)
O1	0.000	0.718
O2	0.000	-0.718
H3	0.948	0.878
H4	-0.948	-0.878

	O1	O2	H3	H4
O1		1.4352	0.9610	1.8558
O2	1.4352		1.8558	0.9610
H3	0.9610	1.8558		2.5836
H4	1.8558	0.9610	2.5836

Number	Element	Mulliken
1	O	-0.242
2	O	-0.242
3	H	0.242
4	H	0.242

	x	y	z	Total
	0.000	0.000	1.830	1.830
CHELPG
AIM
ESP

	x	y	z
x	1.866	0.226	0.000
y	0.226	2.558	0.000
z	0.000	0.000	1.745

<r²>	18.351
(<r²>)^1/2	4.284

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

using model chemistry: HSEh1PBE/6-311+G(3df,2p)

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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