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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	-150.199903
Energy at 298.15K	-150.201848
HF Energy	-149.941475
Nuclear repulsion energy	35.058099

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3454	3358	0.00
2	A	1489	1448	0.00
3	A	952	925	0.00
4	A	125	121	359.42
5	B	3478	3382	6.05
6	B	1177	1144	169.04

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.771	-0.000
O2	0.000	-0.771	-0.000
H3	0.990	0.885	0.000
H4	-0.990	-0.885	0.000

	O1	O2	H3	H4
O1		1.5410	0.9970	1.9289
O2	1.5410		1.9289	0.9970
H3	0.9970	1.9289		2.6560
H4	1.9289	0.9970	2.6560

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

using model chemistry: CCD/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	3455	3359	0.00
2	A_g	1489	1448	0.00
3	A_g	952	925	0.00
4	A_u	120	117	359.49
5	B_u	3479	3383	6.07
6	B_u	1177	1144	169.06

	O1	O2	H3	H4
O1		1.5411	0.9969	1.9289
O2	1.5411		1.9289	0.9969
H3	0.9969	1.9289		2.6559
H4	1.9289	0.9969	2.6559

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

using model chemistry: CCD/3-21G

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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