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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	-150.624834
Energy at 298.15K	-150.626688
HF Energy	-150.624834
Nuclear repulsion energy	34.894897

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	3346	3346	0.00	133.53	0.36	0.53
2	A	1459	1459	0.00	13.89	0.70	0.82
3	A	942	942	0.00	9.97	0.26	0.41
4	A	78	78	326.93	0.00	0.74	0.85
5	B	3374	3374	9.66	0.00	0.75	0.86
6	B	1146	1146	143.53	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.774	-0.000
O2	0.000	-0.774	-0.000
H3	1.002	0.872	0.000
H4	-1.002	-0.872	0.000

	O1	O2	H3	H4
O1		1.5471	1.0066	1.9269
O2	1.5471		1.9269	1.0066
H3	1.0066	1.9269		2.6568
H4	1.9269	1.0066	2.6568

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

using model chemistry: B97D3/3-21G*

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	-150.624841
Energy at 298.15K	-150.626618
HF Energy	-150.624841
Nuclear repulsion energy	34.890027

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3349	3349	0.00
2	A_g	1459	1459	0.00
3	A_g	943	943	0.00
4	A_u	37	37	327.17
5	B_u	3376	3376	9.72
6	B_u	1146	1146	143.52

	O1	O2	H3	H4
O1		1.5476	1.0064	1.9269
O2	1.5476		1.9269	1.0064
H3	1.0064	1.9269		2.6564
H4	1.9269	1.0064	2.6564

Number	Element	Mulliken
1	O	-0.365
2	O	-0.365
3	H	0.365
4	H	0.365

	x	y	z	Total
	0.000	0.000	0.001	0.001
CHELPG
AIM
ESP

	x	y	z
x	1.621	0.439	0.000
y	0.439	1.924	0.000
z	0.000	0.000	0.189

<r²>	19.487
(<r²>)^1/2	4.414

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

using model chemistry: B97D3/3-21G*

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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