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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	-151.498439
Energy at 298.15K	-151.500747
HF Energy	-151.498439
Nuclear repulsion energy	36.959168

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3805	3653	13.17
2	A	1459	1401	0.08
3	A	976	937	1.13
4	A	387	371	222.10
5	B	3804	3653	65.51
6	B	1320	1268	99.13

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.721	-0.054
O2	0.000	-0.721	-0.054
H3	0.816	0.899	0.435
H4	-0.816	-0.899	0.435

	O1	O2	H3	H4
O1		1.4415	0.9687	1.8787
O2	1.4415		1.8787	0.9687
H3	0.9687	1.8787		2.4286
H4	1.8787	0.9687	2.4286

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

using model chemistry: B3PW91/6-31+G**

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	-151.496989
Energy at 298.15K
HF Energy	-151.496989
Nuclear repulsion energy	36.815126

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3835	3682	0.00
2	A_g	1541	1480	0.00
3	A_g	974	936	0.00
4	A_u	299i	287i	318.09
5	B_u	3841	3688	113.47
6	B_u	1248	1198	134.83

Atom	x (Å)	y (Å)
O1	0.000	0.726
O2	0.000	-0.726
H3	0.955	0.879
H4	-0.955	-0.879

	O1	O2	H3	H4
O1		1.4519	0.9675	1.8674
O2	1.4519		1.8674	0.9675
H3	0.9675	1.8674		2.5958
H4	1.8674	0.9675	2.5958

Number	Element	Mulliken
1	O	-0.366
2	O	-0.366
3	H	0.366
4	H	0.366

	x	y	z	Total
	0.000	0.000	1.829	1.829
CHELPG
AIM
ESP

	x	y	z
x	1.633	0.223	0.000
y	0.223	2.361	0.000
z	0.000	0.000	1.482

<r²>	18.603
(<r²>)^1/2	4.313

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

using model chemistry: B3PW91/6-31+G**

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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