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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	-151.358774
Energy at 298.15K	-151.361068
HF Energy	-150.836287
Nuclear repulsion energy	36.976640

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	3836	3642	17.15	65.38	0.15	0.26
2	A	1442	1369	0.15	5.56	0.51	0.68
3	A	948	900	0.86	6.50	0.18	0.30
4	A	374	355	174.33	5.11	0.75	0.86
5	B	3835	3641	60.51	27.19	0.75	0.86
6	B	1334	1267	117.24	1.54	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.723	-0.057
O2	0.000	-0.723	-0.057
H3	0.797	0.881	0.460
H4	-0.797	-0.881	0.460

	O1	O2	H3	H4
O1		1.4462	0.9629	1.8641
O2	1.4462		1.8641	0.9629
H3	0.9629	1.8641		2.3755
H4	1.8641	0.9629	2.3755

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

using model chemistry: MP2=FULL/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	-151.357146
Energy at 298.15K
HF Energy	-150.834252
Nuclear repulsion energy	36.831177

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3857	3662	0.00
2	A_g	1532	1455	0.00
3	A_g	949	901	0.00
4	A_u	306i	291i	269.92
5	B_u	3863	3668	107.56
6	B_u	1254	1191	145.55

Atom	x (Å)	y (Å)
O1	0.000	0.728
O2	0.000	-0.728
H3	0.953	0.859
H4	-0.953	-0.859

	O1	O2	H3	H4
O1		1.4567	0.9619	1.8512
O2	1.4567		1.8512	0.9619
H3	0.9619	1.8512		2.5656
H4	1.8512	0.9619	2.5656

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

using model chemistry: MP2=FULL/cc-pVTZ

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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