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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	-151.167720
Energy at 298.15K	-151.169996
HF Energy	-150.778817
Nuclear repulsion energy	36.433204

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	3823	3596	14.49	79.75	0.16	0.27
2	A	1438	1353	0.01	6.49	0.55	0.71
3	A	906	852	1.16	8.71	0.18	0.30
4	A	373	351	235.33	0.67	0.65	0.79
5	B	3825	3597	70.82	22.93	0.75	0.86
6	B	1293	1216	118.69	1.12	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.736	-0.052
O2	0.000	-0.736	-0.052
H3	0.836	0.887	0.417
H4	-0.836	-0.887	0.417

	O1	O2	H3	H4
O1		1.4725	0.9705	1.8850
O2	1.4725		1.8850	0.9705
H3	0.9705	1.8850		2.4375
H4	1.8850	0.9705	2.4375

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

using model chemistry: MP2/6-31+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	-151.166425
Energy at 298.15K
HF Energy	-150.777165
Nuclear repulsion energy	36.303744

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3839	3611	0.00
2	A_g	1510	1420	0.00
3	A_g	903	849	0.00
4	A_u	305i	287i	320.05
5	B_u	3846	3618	107.29
6	B_u	1230	1157	151.04

Atom	x (Å)	y (Å)
O1	0.000	0.741
O2	0.000	-0.741
H3	0.961	0.870
H4	-0.961	-0.870

	O1	O2	H3	H4
O1		1.4817	0.9699	1.8759
O2	1.4817		1.8759	0.9699
H3	0.9699	1.8759		2.5930
H4	1.8759	0.9699	2.5930

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

using model chemistry: MP2/6-31+G**

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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