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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	-151.476753
Energy at 298.15K	-151.479041
HF Energy	-150.849604
Nuclear repulsion energy	36.902271

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3809	3649
2	A	1439	1378
3	A	915	876
4	A	376	361
5	B	3809	3649
6	B	1333	1277

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.725	-0.059
O2	0.000	-0.725	-0.059
H3	0.786	0.895	0.470
H4	-0.786	-0.895	0.470

	O1	O2	H3	H4
O1		1.4493	0.9622	1.8761
O2	1.4493		1.8761	0.9622
H3	0.9622	1.8761		2.3820
H4	1.8761	0.9622	2.3820

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

using model chemistry: CCSD(T)=FULL/aug-cc-pVQZ

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	-151.474993
Energy at 298.15K
HF Energy	-150.847542
Nuclear repulsion energy	36.744818

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	3832	3671
2	A_g	1531	1466
3	A_g	909	871
4	A_u	308i	295i
5	B_u	3841	3679
6	B_u	1247	1195

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

using model chemistry: CCSD(T)=FULL/aug-cc-pVQZ

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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