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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	-151.471550
Energy at 298.15K	-151.473865
HF Energy	-151.471550
Nuclear repulsion energy	37.274801

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	3825	3825	14.07	86.79	0.13	0.24
2	A	1465	1465	0.33	6.39	0.51	0.68
3	A	999	999	0.93	14.08	0.24	0.39
4	A	386	386	175.94	3.74	0.75	0.86
5	B	3825	3825	53.75	31.07	0.75	0.86
6	B	1353	1353	100.39	1.89	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.714	-0.058
O2	0.000	-0.714	-0.058
H3	0.786	0.899	0.465
H4	-0.786	-0.899	0.465

	O1	O2	H3	H4
O1		1.4274	0.9625	1.8691
O2	1.4274		1.8691	0.9625
H3	0.9625	1.8691		2.3891
H4	1.8691	0.9625	2.3891

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

using model chemistry: HSEh1PBE/Def2TZVPP

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	-151.469813
Energy at 298.15K
HF Energy	-151.469813
Nuclear repulsion energy	37.119880

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3859	3859	0.00
2	A_g	1558	1558	0.00
3	A_g	1000	1000	0.00
4	A_u	306i	306i	273.82
5	B_u	3867	3867	107.53
6	B_u	1264	1264	132.75

Atom	x (Å)	y (Å)
O1	0.000	0.719
O2	0.000	-0.719
H3	0.948	0.876
H4	-0.948	-0.876

	O1	O2	H3	H4
O1		1.4386	0.9610	1.8556
O2	1.4386		1.8556	0.9610
H3	0.9610	1.8556		2.5814
H4	1.8556	0.9610	2.5814

Number	Element	Mulliken
1	O	-0.225
2	O	-0.225
3	H	0.225
4	H	0.225

	x	y	z	Total
	0.000	0.000	1.818	1.818
CHELPG
AIM
ESP

	x	y	z
x	1.669	0.260	0.000
y	0.260	2.370	0.000
z	0.000	0.000	1.420

<r²>	18.294
(<r²>)^1/2	4.277

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

using model chemistry: HSEh1PBE/Def2TZVPP

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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