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State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2	¹A
1	2	yes	C2h	¹A_g

	hartrees
Energy at 0K	-150.699767
Energy at 298.15K	-150.701639
HF Energy	-150.699767
Nuclear repulsion energy	35.235852

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	3421	3301	0.00	143.86	0.36	0.52
2	A	1494	1441	0.00	13.49	0.71	0.83
3	A	1000	965	0.00	12.35	0.26	0.41
4	A	79	76	341.20	0.00	0.74	0.85
5	B	3448	3327	12.04	0.00	0.75	0.86
6	B	1167	1126	143.62	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.764	-0.000
O2	0.000	-0.764	-0.000
H3	0.995	0.878	0.001
H4	-0.995	-0.878	0.001

	O1	O2	H3	H4
O1		1.5279	1.0010	1.9192
O2	1.5279		1.9192	1.0010
H3	1.0010	1.9192		2.6527
H4	1.9192	1.0010	2.6527

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

using model chemistry: B3LYPultrafine/3-21G

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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Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3422	3302	0.00
2	A_g	1493	1441	0.00
3	A_g	1000	965	0.00
4	A_u	76	74	341.22
5	B_u	3449	3328	12.05
6	B_u	1167	1126	143.62

	O1	O2	H3	H4
O1		1.5279	1.0010	1.9193
O2	1.5279		1.9193	1.0010
H3	1.0010	1.9193		2.6527
H4	1.9193	1.0010	2.6527

Number	Element	Mulliken
1	O	-0.367
2	O	-0.367
3	H	0.367
4	H	0.367

	x	y	z	Total
	0.000	0.000	0.004	0.004
CHELPG
AIM
ESP

	x	y	z
x	1.598	0.474	0.000
y	0.474	1.945	0.000
z	0.000	0.000	0.189

<r²>	19.255
(<r²>)^1/2	4.388

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

using model chemistry: B3LYPultrafine/3-21G

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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