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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	-148.695008
Energy at 298.15K	-148.697061
HF Energy	-148.695008
Nuclear repulsion energy	36.006582

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3512	3145	30.64
2	A	1475	1321	0.09
3	A	1200	1074	0.10
4	A	199	178	91.10
5	B	3522	3154	65.89
6	B	1359	1217	30.13

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.728	-0.060
O2	0.000	-0.728	-0.060
H3	0.882	0.885	0.479
H4	-0.882	-0.885	0.479

	O1	O2	H3	H4
O1		1.4551	1.0453	1.9155
O2	1.4551		1.9155	1.0453
H3	1.0453	1.9155		2.4988
H4	1.9155	1.0453	2.4988

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

using model chemistry: LSDA/STO-3G

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	-148.694922
Energy at 298.15K	-148.696835
HF Energy	-148.694922
Nuclear repulsion energy	35.907848

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3590	3215	0.00
2	A_g	1644	1472	0.00
3	A_g	1232	1103	0.00
4	A_u	104	93	152.27
5	B_u	3618	3240	46.96
6	B_u	1273	1140	55.58

Atom	x (Å)	y (Å)
O1	0.000	0.733
O2	0.000	-0.733
H3	1.034	0.849
H4	-1.034	-0.849

	O1	O2	H3	H4
O1		1.4666	1.0404	1.8900
O2	1.4666		1.8900	1.0404
H3	1.0404	1.8900		2.6755
H4	1.8900	1.0404	2.6755

Number	Element	Mulliken
1	O	-0.177
2	O	-0.177
3	H	0.177
4	H	0.177

	x	y	z	Total
	0.000	0.000	1.374	1.374
CHELPG
AIM
ESP

	x	y	z
x	0.973	0.460	0.000
y	0.460	1.184	0.000
z	0.000	0.000	0.340

<r²>	18.103
(<r²>)^1/2	4.255

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

using model chemistry: LSDA/STO-3G

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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