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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	-151.354159
Energy at 298.15K	-151.356480
HF Energy	-150.840138
Nuclear repulsion energy	37.017027

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3826	3657	14.34
2	A	1458	1394	0.32
3	A	964	921	0.47
4	A	396	378	163.06
5	B	3826	3657	54.97
6	B	1353	1293	101.37

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.714	-0.059
O2	0.000	-0.714	-0.059
H3	0.780	0.909	0.469
H4	-0.780	-0.909	0.469

	O1	O2	H3	H4
O1		1.4277	0.9617	1.8762
O2	1.4277		1.8762	0.9617
H3	0.9617	1.8762		2.3951
H4	1.8762	0.9617	2.3951

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

using model chemistry: CCSD/aug-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	-151.352255
Energy at 298.15K
HF Energy	-150.838138
Nuclear repulsion energy	36.871271

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3851	3681	0.00
2	A_g	1554	1485	0.00
3	A_g	961	918	0.00
4	A_u	316i	302i	251.35
5	B_u	3860	3689	100.40
6	B_u	1264	1208	128.89

Atom	x (Å)	y (Å)
O1	0.000	0.726
O2	0.000	-0.726
H3	0.950	0.876
H4	-0.950	-0.876

	O1	O2	H3	H4
O1		1.4524	0.9618	1.8626
O2	1.4524		1.8626	0.9618
H3	0.9618	1.8626		2.5844
H4	1.8626	0.9618	2.5844

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

using model chemistry: CCSD/aug-cc-pVTZ

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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