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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	-150.886474
Energy at 298.15K	-150.888787
HF Energy	-150.886474
Nuclear repulsion energy	37.094851

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3668	3628	13.85
2	A	1395	1380	0.45
3	A	972	961	1.22
4	A	393	389	167.26
5	B	3667	3627	49.27
6	B	1286	1272	106.33

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.715	-0.060
O2	0.000	-0.715	-0.060
H3	0.795	0.895	0.477
H4	-0.795	-0.895	0.477

	O1	O2	H3	H4
O1		1.4302	0.9759	1.8740
O2	1.4302		1.8740	0.9759
H3	0.9759	1.8740		2.3944
H4	1.8740	0.9759	2.3944

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

using model chemistry: LSDA/cc-pVTZ

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	-150.884612
Energy at 298.15K
HF Energy	-150.884612
Nuclear repulsion energy	36.928888

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3714	3674	0.00
2	A_g	1489	1473	0.00
3	A_g	979	968	0.00
4	A_u	313i	309i	271.26
5	B_u	3721	3680	109.15
6	B_u	1203	1189	142.97

Atom	x (Å)	y (Å)
O1	0.000	0.721
O2	0.000	-0.721
H3	0.963	0.869
H4	-0.963	-0.869

	O1	O2	H3	H4
O1		1.4427	0.9738	1.8587
O2	1.4427		1.8587	0.9738
H3	0.9738	1.8587		2.5933
H4	1.8587	0.9738	2.5933

Number	Element	Mulliken
1	O	-0.234
2	O	-0.234
3	H	0.234
4	H	0.234

	x	y	z	Total
	0.000	0.000	1.845	1.845
CHELPG
AIM
ESP

	x	y	z
x	1.664	0.280	0.000
y	0.280	2.275	0.000
z	0.000	0.000	1.363

<r²>	18.364
(<r²>)^1/2	4.285

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

using model chemistry: LSDA/cc-pVTZ

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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