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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	-151.155650
Energy at 298.15K	-151.157865
Nuclear repulsion energy	36.262910

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3698	3590
2	A	1455	1412
3	A	879	853
4	A	326	317
5	B	3701	3593
6	B	1311	1273

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.739	-0.053
O2	0.000	-0.739	-0.053
H3	0.839	0.890	0.424
H4	-0.839	-0.890	0.424

	O1	O2	H3	H4
O1		1.4784	0.9770	1.8934
O2	1.4784		1.8934	0.9770
H3	0.9770	1.8934		2.4460
H4	1.8934	0.9770	2.4460

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

using model chemistry: CCSD(T)=FULL/6-31G*

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	-151.154686
Energy at 298.15K
HF Energy	-150.757473
Nuclear repulsion energy	36.112009

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	3720	3611
2	A_g	1537	1492
3	A_g	876	850
4	A_u	247i	240i
5	B_u	3732	3622
6	B_u	1243	1207

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

using model chemistry: CCSD(T)=FULL/6-31G*

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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