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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	-151.531463
Energy at 298.15K	-151.533739
HF Energy	-151.359937
Nuclear repulsion energy	36.837569

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3799	3799	13.88	85.12	0.14	0.25
2	A	1443	1443	0.21	6.21	0.52	0.68
3	A	934	934	0.84	13.99	0.23	0.37
4	A	363	363	181.79	3.77	0.75	0.86
5	B	3799	3799	57.24	29.51	0.75	0.86
6	B	1323	1323	104.27	1.69	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.726	-0.056
O2	0.000	-0.726	-0.056
H3	0.802	0.895	0.451
H4	-0.802	-0.895	0.451

	O1	O2	H3	H4
O1		1.4520	0.9637	1.8782
O2	1.4520		1.8782	0.9637
H3	0.9637	1.8782		2.4028
H4	1.8782	0.9637	2.4028

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

using model chemistry: B2PLYP=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	-151.530007
Energy at 298.15K
HF Energy	-151.358276
Nuclear repulsion energy	36.689045

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3823	3823	0.00
2	A_g	1532	1532	0.00
3	A_g	933	933	0.00
4	A_u	292i	292i	272.34
5	B_u	3831	3831	102.05
6	B_u	1246	1246	133.32

Atom	x (Å)	y (Å)
O1	0.000	0.731
O2	0.000	-0.731
H3	0.952	0.874
H4	-0.952	-0.874

	O1	O2	H3	H4
O1		1.4627	0.9628	1.8664
O2	1.4627		1.8664	0.9628
H3	0.9628	1.8664		2.5848
H4	1.8664	0.9628	2.5848

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

using model chemistry: B2PLYP=FULL/Def2TZVPP

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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