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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	-151.299720
Energy at 298.15K	-151.302060
HF Energy	-150.838599
Nuclear repulsion energy	37.522588

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3965	3687	19.91
2	A	1513	1407	0.26
3	A	1049	975	0.91
4	A	396	368	178.80
5	B	3961	3683	68.41
6	B	1401	1303	107.21

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.710	-0.058
O2	0.000	-0.710	-0.058
H3	0.779	0.893	0.462
H4	-0.779	-0.893	0.462

	O1	O2	H3	H4
O1		1.4193	0.9540	1.8559
O2	1.4193		1.8559	0.9540
H3	0.9540	1.8559		2.3694
H4	1.8559	0.9540	2.3694

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

using model chemistry: CISD/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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	hartrees
Energy at 0K	-151.297874
Energy at 298.15K
HF Energy	-150.836693
Nuclear repulsion energy	37.380094

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3990	3710	0.00
2	A_g	1607	1494	0.00
3	A_g	1047	973	0.00
4	A_u	322i	300i	281.50
5	B_u	3995	3715	125.77
6	B_u	1304	1212	135.98

Atom	x (Å)	y (Å)
O1	0.000	0.715
O2	0.000	-0.715
H3	0.940	0.871
H4	-0.940	-0.871

	O1	O2	H3	H4
O1		1.4293	0.9529	1.8434
O2	1.4293		1.8434	0.9529
H3	0.9529	1.8434		2.5631
H4	1.8434	0.9529	2.5631

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

using model chemistry: CISD/cc-pVTZ

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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