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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	-151.475124
Energy at 298.15K	-151.476970
HF Energy	-151.475124
Nuclear repulsion energy	34.564920

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	3432	3406	0.00	140.32	0.36	0.52
2	A	1422	1411	0.00	13.44	0.71	0.83
3	A	820	814	0.00	12.87	0.26	0.42
4	A	94	94	374.36	0.00	0.74	0.85
5	B	3453	3426	21.25	0.00	0.75	0.86
6	B	1111	1102	143.36	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.786	-0.000
O2	0.000	-0.786	-0.000
H3	0.991	0.900	0.001
H4	-0.991	-0.900	0.001

	O1	O2	H3	H4
O1		1.5717	0.9973	1.9555
O2	1.5717		1.9555	0.9973
H3	0.9973	1.9555		2.6770
H4	1.9555	0.9973	2.6770

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

using model chemistry: BLYP/6-31G

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	-151.475119
Energy at 298.15K	-151.476980
HF Energy	-151.475119
Nuclear repulsion energy	34.568438

	O1	O2	H3	H4
O1		1.5714	0.9974	1.9553
O2	1.5714		1.9553	0.9974
H3	0.9974	1.9553		2.6771
H4	1.9553	0.9974	2.6771

Number	Element	Mulliken
1	O	-0.379
2	O	-0.379
3	H	0.379
4	H	0.379

	x	y	z	Total
	0.000	0.000	0.003	0.003
CHELPG
AIM
ESP

	x	y	z
x	1.746	0.419	0.000
y	0.419	2.286	0.000
z	0.000	0.000	0.324

<r²>	20.168
(<r²>)^1/2	4.491

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

using model chemistry: BLYP/6-31G

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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