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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	-150.756705
Energy at 298.15K	-150.758802
HF Energy	-150.756705
Nuclear repulsion energy	36.971521

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	4038	3636	5.98	131.58	0.28	0.44
2	A	1630	1467	0.65	8.17	0.74	0.85
3	A	1067	960	1.06	48.07	0.29	0.45
4	A	200	181	458.46	4.93	0.75	0.86
5	B	4043	3640	117.29	18.55	0.75	0.86
6	B	1320	1189	125.78	1.28	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.722	-0.032
O2	0.000	-0.722	-0.032
H3	0.888	0.933	0.254
H4	-0.888	-0.933	0.254

	O1	O2	H3	H4
O1		1.4438	0.9564	1.8999
O2	1.4438		1.8999	0.9564
H3	0.9564	1.8999		2.5764
H4	1.8999	0.9564	2.5764

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

using model chemistry: HF/SDD

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	-150.756598
Energy at 298.15K
HF Energy	-150.756598
Nuclear repulsion energy	36.926269

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	4045	3642	0.00
2	A_g	1659	1494	0.00
3	A_g	1064	958	0.00
4	A_u	138i	124i	535.37
5	B_u	4054	3650	142.15
6	B_u	1280	1153	139.76

Atom	x (Å)	y (Å)
O1	0.000	0.724
O2	0.000	-0.724
H3	0.935	0.925
H4	-0.935	-0.925

	O1	O2	H3	H4
O1		1.4471	0.9562	1.8954
O2	1.4471		1.8954	0.9562
H3	0.9562	1.8954		2.6304
H4	1.8954	0.9562	2.6304

Number	Element	Mulliken
1	O	-0.422
2	O	-0.422
3	H	0.422
4	H	0.422

	x	y	z	Total
	0.000	0.000	1.389	1.389
CHELPG
AIM
ESP

	x	y	z
x	1.338	0.398	0.000
y	0.398	2.425	0.000
z	0.000	0.000	0.421

<r²>	18.575
(<r²>)^1/2	4.310

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

using model chemistry: HF/SDD

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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