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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	-150.211841
Energy at 298.15K	-150.213789
HF Energy	-149.939212
Nuclear repulsion energy	34.741057

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3399	3327
2	A	1452	1421
3	A	897	878
4	A	138	135
5	B	3425	3353
6	B	1143	1119

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.780	0.000
O2	0.000	-0.780	0.000
H3	0.996	0.880	-0.003
H4	-0.996	-0.880	-0.003

	O1	O2	H3	H4
O1		1.5599	1.0012	1.9358
O2	1.5599		1.9358	1.0012
H3	1.0012	1.9358		2.6583
H4	1.9358	1.0012	2.6583

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

using model chemistry: MP4=FULL/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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All results from a given calculation for H2O2 (Hydrogen peroxide)

using model chemistry: MP4=FULL/3-21G

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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