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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	-151.403831
Energy at 298.15K	-151.406094
HF Energy	-150.843793
Nuclear repulsion energy	36.782953

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3807	3807
2	A	1439	1439
3	A	908	908
4	A	357	357
5	B	3807	3807
6	B	1324	1324

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.728	-0.057
O2	0.000	-0.728	-0.057
H3	0.800	0.890	0.455
H4	-0.800	-0.890	0.455

	O1	O2	H3	H4
O1		1.4564	0.9629	1.8759
O2	1.4564		1.8759	0.9629
H3	0.9629	1.8759		2.3928
H4	1.8759	0.9629	2.3928

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

using model chemistry: CCSD(T)=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	-151.402225
Energy at 298.15K
HF Energy	-150.841832
Nuclear repulsion energy	36.638213

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	3830	3830
2	A_g	1530	1530
3	A_g	905	905
4	A_u	313i	313i
5	B_u	3838	3838
6	B_u	1247	1247

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

using model chemistry: CCSD(T)=FULL/Def2TZVPP

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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