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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	-151.295462
Energy at 298.15K	-151.297827
HF Energy	-150.835776
Nuclear repulsion energy	37.640218

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3975	3664	22.41
2	A	1521	1402	0.18
3	A	1051	969	0.62
4	A	422	389	177.16
5	B	3972	3661	72.80
6	B	1416	1305	103.78

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.706	-0.059
O2	0.000	-0.706	-0.059
H3	0.768	0.899	0.473
H4	-0.768	-0.899	0.473

	O1	O2	H3	H4
O1		1.4124	0.9537	1.8568
O2	1.4124		1.8568	0.9537
H3	0.9537	1.8568		2.3639
H4	1.8568	0.9537	2.3639

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

using model chemistry: CISD/6-311+G(3df,2p)

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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	hartrees
Energy at 0K	-151.293356
Energy at 298.15K
HF Energy	-150.833608
Nuclear repulsion energy	37.498743

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	4003	3690	0.00
2	A_g	1625	1498	0.00
3	A_g	1050	968	0.00
4	A_u	327i	302i	277.44
5	B_u	4010	3697	134.47
6	B_u	1314	1211	135.64

Atom	x (Å)	y (Å)
O1	0.000	0.711
O2	0.000	-0.711
H3	0.938	0.877
H4	-0.938	-0.877

	O1	O2	H3	H4
O1		1.4222	0.9526	1.8444
O2	1.4222		1.8444	0.9526
H3	0.9526	1.8444		2.5682
H4	1.8444	0.9526	2.5682

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

using model chemistry: CISD/6-311+G(3df,2p)

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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