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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	-151.385353
Energy at 298.15K	-151.387656
HF Energy	-150.845415
Nuclear repulsion energy	37.126096

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3852	3852	14.21
2	A	1473	1473	0.12
3	A	973	973	0.75
4	A	379	379	178.64
5	B	3851	3851	55.18
6	B	1359	1359	103.24

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.719	-0.057
O2	0.000	-0.719	-0.057
H3	0.791	0.892	0.457
H4	-0.791	-0.892	0.457

	O1	O2	H3	H4
O1		1.4382	0.9598	1.8674
O2	1.4382		1.8674	0.9598
H3	0.9598	1.8674		2.3852
H4	1.8674	0.9598	2.3852

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

using model chemistry: CCSD=FULL/Def2TZVPP

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	-151.383646
Energy at 298.15K
HF Energy	-150.843526
Nuclear repulsion energy	36.980997

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3877	3877	0.00
2	A_g	1564	1564	0.00
3	A_g	970	970	0.00
4	A_u	319i	319i	271.99
5	B_u	3885	3885	100.10
6	B_u	1274	1274	131.50

Atom	x (Å)	y (Å)
O1	0.000	0.724
O2	0.000	-0.724
H3	0.947	0.872
H4	-0.947	-0.872

	O1	O2	H3	H4
O1		1.4484	0.9587	1.8559
O2	1.4484		1.8559	0.9587
H3	0.9587	1.8559		2.5746
H4	1.8559	0.9587	2.5746

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

using model chemistry: CCSD=FULL/Def2TZVPP

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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