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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	-150.702558
Energy at 298.15K	-150.704441
HF Energy	-150.702558
Nuclear repulsion energy	35.105280

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	3414	3308	0.00	142.83	0.36	0.52
2	A	1484	1438	0.00	13.87	0.71	0.83
3	A	992	961	0.00	11.40	0.26	0.41
4	A	87	84	338.74	0.00	0.74	0.85
5	B	3441	3333	11.26	0.00	0.75	0.86
6	B	1156	1120	144.25	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.768	-0.000
O2	0.000	-0.768	-0.000
H3	0.998	0.873	0.000
H4	-0.998	-0.873	0.000

	O1	O2	H3	H4
O1		1.5351	1.0037	1.9207
O2	1.5351		1.9207	1.0037
H3	1.0037	1.9207		2.6525
H4	1.9207	1.0037	2.6525

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

using model chemistry: TPSSh/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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-150.702556
Energy at 298.15K
HF Energy	-150.702556
Nuclear repulsion energy	35.105676

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3417	3310	0.00
2	A_g	1484	1438	0.00
3	A_g	991	960	0.00
4	A_u	34i	33i	338.86
5	B_u	3443	3336	11.31
6	B_u	1156	1120	144.16

	O1	O2	H3	H4
O1		1.5352	1.0035	1.9206
O2	1.5352		1.9206	1.0035
H3	1.0035	1.9206		2.6522
H4	1.9206	1.0035	2.6522

Number	Element	Mulliken
1	O	-0.371
2	O	-0.371
3	H	0.371
4	H	0.371

	x	y	z
x	1.617	0.463	0.000
y	0.463	1.956	0.000
z	0.000	0.000	0.188

<r²>	19.350
(<r²>)^1/2	4.399

Number	Element	Mulliken
1	O	-0.371
2	O	-0.371
3	H	0.371
4	H	0.371

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

using model chemistry: TPSSh/3-21G

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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