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State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2	¹A
1	2	yes	C2h	¹A_g

	hartrees
Energy at 0K	-150.186352
Energy at 298.15K	-150.188296
HF Energy	-149.942780
Nuclear repulsion energy	35.276664

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3531	3324	0.00
2	A	1512	1423	0.00
3	A	992	933	0.00
4	A	118	112	373.94
5	B	3549	3341	15.35
6	B	1187	1118	157.01

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.765	-0.000
O2	0.000	-0.765	-0.000
H3	0.985	0.886	0.000
H4	-0.985	-0.886	0.000

	O1	O2	H3	H4
O1		1.5299	0.9920	1.9223
O2	1.5299		1.9223	0.9920
H3	0.9920	1.9223		2.6492
H4	1.9223	0.9920	2.6492

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

using model chemistry: CISD/3-21G

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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Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3532	3325	0.00
2	A_g	1512	1423	0.00
3	A_g	991	933	0.00
4	A_u	115	109	373.98
5	B_u	3550	3341	15.37
6	B_u	1187	1117	157.02

	O1	O2	H3	H4
O1		1.5299	0.9920	1.9222
O2	1.5299		1.9222	0.9920
H3	0.9920	1.9222		2.6491
H4	1.9222	0.9920	2.6491

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

using model chemistry: CISD/3-21G

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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