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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	-151.615549
Energy at 298.15K	-151.617829
HF Energy	-151.615549
Nuclear repulsion energy	36.722623

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	3740	3740	9.38	93.16	0.14	0.24
2	A	1429	1429	0.34	7.23	0.50	0.67
3	A	938	938	0.88	14.10	0.24	0.39
4	A	367	367	171.25	4.15	0.75	0.86
5	B	3739	3739	41.45	32.77	0.75	0.86
6	B	1312	1312	97.11	2.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.728	-0.058
O2	0.000	-0.728	-0.058
H3	0.800	0.898	0.461
H4	-0.800	-0.898	0.461

	O1	O2	H3	H4
O1		1.4556	0.9684	1.8847
O2	1.4556		1.8847	0.9684
H3	0.9684	1.8847		2.4053
H4	1.8847	0.9684	2.4053

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

using model chemistry: TPSSh/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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	hartrees
Energy at 0K	-151.614031
Energy at 298.15K
HF Energy	-151.614031
Nuclear repulsion energy	36.585044

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3776	3776	0.00
2	A_g	1526	1526	0.00
3	A_g	942	942	0.00
4	A_u	288i	288i	261.75
5	B_u	3784	3784	83.18
6	B_u	1232	1232	128.02

Atom	x (Å)	y (Å)
O1	0.000	0.733
O2	0.000	-0.733
H3	0.956	0.875
H4	-0.956	-0.875

	O1	O2	H3	H4
O1		1.4662	0.9669	1.8712
O2	1.4662		1.8712	0.9669
H3	0.9669	1.8712		2.5929
H4	1.8712	0.9669	2.5929

Number	Element	Mulliken
1	O	-0.233
2	O	-0.233
3	H	0.233
4	H	0.233

	x	y	z	Total
	0.000	0.000	1.763	1.763
CHELPG
AIM
ESP

	x	y	z
x	1.736	0.272	0.000
y	0.272	2.482	0.000
z	0.000	0.000	1.452

<r²>	18.655
(<r²>)^1/2	4.319

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

using model chemistry: TPSSh/Def2TZVPP

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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